2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid

C20H35NO3S — CID 139807845

IUPAC2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCC(N)c1c(S(=O)(=O)O)ccc(C)c1C
InChIInChI=1S/C20H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-18(21)20-17(3)16(2)14-15-19(20)25(22,23)24/h14-15,18H,4-13,21H2,1-3H3,(H,22,23,24)
InChIKeyCKBQGSZZCALNOA-UHFFFAOYSA-N
MW369.57 g/mol
LogP5.47
Rot. Bonds12

About 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid

2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid (PubChem CID 139807845) has the molecular formula C20H35NO3S and a molecular weight of 369.57 g/mol. Its IUPAC name is 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid
PubChem CID139807845
Molecular FormulaC20H35NO3S
Molecular Weight369.57 g/mol
Exact Mass369.23
IUPAC Name2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid
SMILESCCCCCCCCCCCC(N)c1c(S(=O)(=O)O)ccc(C)c1C
InChIInChI=1S/C20H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-18(21)20-17(3)16(2)14-15-19(20)25(22,23)24/h14-15,18H,4-13,21H2,1-3H3,(H,22,23,24)
InChIKeyCKBQGSZZCALNOA-UHFFFAOYSA-N
XLogP5.47
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,5,6-tetramethylphenyl)nonan-1-amine
CID 65448374
azane;3,4-dimethyl-2-nonylbenzenesulfonic acid
CID 173344660
1-(2,3-dimethylnaphthalen-1-yl)dodecan-1-amine
CID 21316120
1-(2,3-dimethylnaphthalen-1-yl)hexadecan-1-amine
CID 21316096
2,3-dimethylbenzenesulfonic acid;heptane
CID 175269742
1-(2,3-dimethylnaphthalen-1-yl)tetradecan-1-amine;hydrochloride
CID 174059306
3,4-dimethyl-2-(13-methyltetradecyl)benzenesulfonic acid
CID 88746484
1-(2,4,6-trimethylphenyl)heptan-1-amine
CID 114752275
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
2-(3-fluorononan-2-yl)-4-methylbenzenesulfonic acid
CID 88511178
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid?
The IUPAC name of 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid (CID 139807845) is 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid is CCCCCCCCCCCC(N)c1c(S(=O)(=O)O)ccc(C)c1C.
What is the InChIKey of 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid?
The InChIKey is CKBQGSZZCALNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3S/c1-4-5-6-7-8-9-10-11-12-13-18(21)20-17(3)16(2)14-15-19(20)25(22,23)24/h14-15,18H,4-13,21H2,1-3H3,(H,22,23,24).
What are the key properties of 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid?
2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid has a molecular weight of 369.57 g/mol, XLogP of 5.47, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminododecyl)-3,4-dimethylbenzenesulfonic acid is sourced from PubChem (CID 139807845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).