ChemFOnt: Showing chemical card for 11-(Dansylamino)undecanoic acid (CFc000230408)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:57:56 UTC

Chemfont ID

CFc000230408

Molecule Identification

Common Name

11-(Dansylamino)undecanoic acid

Definition

11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. 11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-[5-(Dimethylamino)naphthalene-1-sulfonamido]undecanoate	Generator
11-[5-(Dimethylamino)naphthalene-1-sulphonamido]undecanoate	Generator
11-[5-(Dimethylamino)naphthalene-1-sulphonamido]undecanoic acid	Generator
11-(dansylamino)Undecanoic acid	MeSH
DAUDA-11	MeSH
11-((5-Dimethylaminonaphthalene-1-sulfonyl)amino)undecanoic acid	MeSH
11-DAUDA	MeSH

Chemical Formula

C₂₃H₃₄N₂O₄S

Average Molecular Weight

434.592

Monoisotopic Molecular Weight

434.223928276

IUPAC Name

11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid

Traditional Name

11-[5-(dimethylamino)naphthalene-1-sulfonamido]undecanoic acid

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)

InChI Key

CEPGVMDMVJGHFQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

1-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

1-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
1-naphthalene sulfonamide
Tertiary aliphatic/aromatic amine
Medium-chain fatty acid
Dialkylarylamine
Organosulfonic acid amide
Fatty acyl
Fatty acid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Amino acid or derivatives
Amino acid
Tertiary amine
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00082 g/L	ALOGPS
logP	3.52	ALOGPS
logP	4.54	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.12	ChemAxon
pKa (Strongest Basic)	4.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.71 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	121.74 m³·mol⁻¹	ChemAxon
Polarizability	49.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

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

122016

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 11-(Dansylamino)undecanoic acid (CFc000230408)

MOL for CFc000230408 (11-(Dansylamino)undecanoic acid)

3D MOL for CFc000230408 (11-(Dansylamino)undecanoic acid)

3D SDF for CFc000230408 (11-(Dansylamino)undecanoic acid)

3D-SDF for CFc000230408 (11-(Dansylamino)undecanoic acid)

PDB for CFc000230408 (11-(Dansylamino)undecanoic acid)

3D PDB for CFc000230408 (11-(Dansylamino)undecanoic acid)

SMILES for CFc000230408 (11-(Dansylamino)undecanoic acid)

INCHI for CFc000230408 (11-(Dansylamino)undecanoic acid)

Structure for CFc000230408 (11-(Dansylamino)undecanoic acid)

3D Structure for CFc000230408 (11-(Dansylamino)undecanoic acid)