[2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid

• ChemBase ID: 4872
• Molecular Formular: C16H38O6P3+
• Molecular Mass: 419.390603
• Monoisotopic Mass: 419.18812383
• SMILES: CCCCCCCCCCCC[P+](C)(C)CC(P(=O)(O)O)P(=O)(O)O
• Canonical SMILES: CCCCCCCCCCCC[P+](CC(P(=O)(O)O)P(=O)(O)O)(C)C
• InChI: InChI=1S/C16H37O6P3/c1-4-5-6-7-8-9-10-11-12-13-14-23(2,3)15-16(24(17,18)19)25(20,21)22/h16H,4-15H2,1-3H3,(H3-,17,18,19,20,21,22)/p+1
• InChIKey: QCMHKGWUOSRYCF-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(dodecyldimethylphosphaniumyl)-1-phosphonoethyl]phosphonic acid
• IUPAC Traditional name: 2-(dodecyldimethylphosphaniumyl)-1-phosphonoethylphosphonic acid
• Synonyms: (2,2-DIPHOSPHONOETHYL)(DODECYL)DIMETHYLPHOSPHONIUM

Database IDs

• PubChem SID: 160968304; 99443692
• PubChem CID: 24836815

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1528982
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.8240036
• LogD (pH = 7.4): -1.9923469
• Log P: 2.7676911
• Molar Refractivity: 104.3088 cm^3
• Polarizability: 41.73699 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.02
• LOG S: -3.6
• Solubility (Water): 1.14e-01 g/l

DETAILS

DrugBank - DB07221

Drug information: experimental