dodecyldimethyl(3-sulfopropyl)azanium

• ChemBase ID: 2369
• Molecular Formular: C17H38NO3S+
• Molecular Mass: 336.55352
• Monoisotopic Mass: 336.25724008
• SMILES: C(CC[N+](C)(C)CCCCCCCCCCCC)S(=O)(=O)O
• Canonical SMILES: CCCCCCCCCCCC[N+](CCCS(=O)(=O)O)(C)C
• InChI: InChI=1S/C17H37NO3S/c1-4-5-6-7-8-9-10-11-12-13-15-18(2,3)16-14-17-22(19,20)21/h4-17H2,1-3H3/p+1
• InChIKey: IZWSFJTYBVKZNK-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyldimethyl(3-sulfopropyl)azanium
• IUPAC Traditional name: dodecyldimethyl(3-sulfopropyl)azanium
• Synonyms: N-Dodecyl-N,N-Dimethyl-3-Ammonio-1-Propanesulfonate

Database IDs

• PubChem SID: 160965820; 46505495
• PubChem CID: 84704

CALCULATED PROPERTIES

JChem

• Acid pKa: -0.80026555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0121326
• LogD (pH = 7.4): 2.012133
• Log P: -0.011468371
• Molar Refractivity: 106.135 cm^3
• Polarizability: 38.114502 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.35
• LOG S: -6.3
• Solubility (Water): 1.89e-04 g/l

DETAILS

DrugBank - DB02643

Drug information: experimental