(3-{[(2R)-2-hydroxyundeca-5,8-dien-1-yl]carbamoyl}propyl)trimethylazanium

• ChemBase ID: 126678
• Molecular Formular: C18H35N2O2+
• Molecular Mass: 311.4827
• Monoisotopic Mass: 311.26985337
• SMILES: CC/C=C/C/C=C/CC[C@H](CNC(=O)CCC[N+](C)(C)C)O
• Canonical SMILES: CC/C=C/C/C=C/CC[C@H](CNC(=O)CCC[N+](C)(C)C)O
• InChI: InChI=1S/C18H34N2O2/c1-5-6-7-8-9-10-11-13-17(21)16-19-18(22)14-12-15-20(2,3)4/h6-7,9-10,17,21H,5,8,11-16H2,1-4H3/p+1/t17-/m1/s1
• InChIKey: QYFDYRHORFAECH-QGZVFWFLSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(2R)-2-hydroxyundeca-5,8-dien-1-yl]carbamoyl}propyl)trimethylazanium
• IUPAC Traditional name: (3-{[(2R)-2-hydroxyundeca-5,8-dien-1-yl]carbamoyl}propyl)trimethylazanium
• Synonyms: (-)-Complanine; Complanine

Database IDs

• CAS Number: 1042688-43-6
• PubChem SID: 162221008
• PubChem CID: 71308179
• Chemspider ID: 25047857
• Wikipedia Title: Complanine

CALCULATED PROPERTIES

• Acid pKa: 14.825168
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.914644
• LogD (pH = 7.4): -1.9146432
• Log P: -1.9146436
• Molar Refractivity: 107.8349 cm^3
• Polarizability: 36.695175 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true