ChemFOnt: Showing chemical card for [(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid (CFc000125494)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:17 UTC

Chemfont ID

CFc000125494

Molecule Identification

Common Name

[(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid

Definition

[(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid belongs to the class of organic compounds known as p-quinodimethanes. P-quinodimethanes are compounds containing a benzene ring conjugated to two methylidene groups at carbon atoms 1 and 4, respectively. Based on a literature review very few articles have been published on [(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(5E)-2-Carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonate	Generator
[(5E)-2-Carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulphonate	Generator
[(5E)-2-Carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulphonic acid	Generator

Chemical Formula

C₁₆H₁₈N₄O₅S

Average Molecular Weight

378.4

Monoisotopic Molecular Weight

378.09979087

IUPAC Name

[(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid

Traditional Name

[(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C=C1C=CC(C=C1)=C(N)N)=C1\C=CC(C(OS(O)(=O)=O)C1=O)C(N)=N

InChI Identifier

InChI=1S/C16H18N4O5S/c17-15(18)11-5-2-9(3-6-11)1-4-10-7-8-12(16(19)20)14(13(10)21)25-26(22,23)24/h1-8,12,14H,17-18H2,(H3,19,20)(H,22,23,24)/b10-4+

InChI Key

LIDGPVFTAXRUDR-ONNFQVAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-quinodimethanes. P-quinodimethanes are compounds containing a benzene ring conjugated to two methylidene groups at carbon atoms 1 and 4, respectively..

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Quinodimethanes

Sub Class

P-quinodimethanes

Direct Parent

P-quinodimethanes

Alternative Parents

Substituents

P-quinodimethane
Cyclohexenone
Monocyclic benzene moiety
Sulfuric acid monoester
Benzenoid
Sulfate-ester
Sulfuric acid ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ketone
Cyclic ketone
Amidine
Carboxylic acid amidine
Carboximidamide
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Primary aliphatic amine
Carbonyl group
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145085)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-1.3	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	11.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	182.58 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.13 m³·mol⁻¹	ChemAxon
Polarizability	37.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145085

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid (CFc000125494)

MOL for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D MOL for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D SDF for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D-SDF for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

PDB for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D PDB for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

SMILES for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

INCHI for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

Structure for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)

3D Structure for CFc000125494 ([(5E)-2-carbamimidoyl-5-{2-[4-(diaminomethylidene)cyclohexa-2,5-dien-1-ylidene]ethylidene}-6-oxocyclohex-3-en-1-yl]oxidanesulfonic acid)