[(2S)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium

• ChemBase ID: 3475
• Molecular Formular: C15H30NO4+
• Molecular Mass: 288.403
• Monoisotopic Mass: 288.21748345
• SMILES: CCCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C
• Canonical SMILES: CCCCCCCC(=O)O[C@H](C[N+](C)(C)C)CC(=O)O
• InChI: InChI=1S/C15H29NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h13H,5-12H2,1-4H3/p+1/t13-/m0/s1
• InChIKey: CXTATJFJDMJMIY-ZDUSSCGKSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium
• IUPAC Traditional name: [(2S)-3-carboxy-2-(octanoyloxy)propyl]trimethylazanium
• Synonyms: 3-Carboxy-N,N,N-Trimethyl-2-(Octanoyloxy)Propan-1-Aminium

Database IDs

• PubChem SID: 160966914; 46507542
• PubChem CID: 439825

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.216764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77070206
• LogD (pH = 7.4): -0.75270545
• Log P: -1.5230014
• Molar Refractivity: 89.4316 cm^3
• Polarizability: 31.117708 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.65
• LOG S: -4.71
• Solubility (Water): 6.34e-03 g/l

DETAILS

DrugBank - DB03832

Drug information: experimental