(1R,9aR)-1-[(hexadecanoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188430
• Molecular Formular: C27H52INO2
• Molecular Mass: 549.61175
• Monoisotopic Mass: 549.30427791
• SMILES: [N+]12([C@@H]([C@H](COC(=O)CCCCCCCCCCCCCCC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C27H52NO2.HI/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-21-27(29)30-24-25-19-18-23-28(2)22-17-16-20-26(25)28;/h25-26H,3-24H2,1-2H3;1H/q+1;/p-1/t25-,26+,28?;/m0./s1
• InChIKey: CIEDWTBXXDPXCC-OJQIMSDMSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(hexadecanoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-[(hexadecanoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244340
• PubChem CID: 52993600

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6792371
• LogD (pH = 7.4): 3.6792371
• Log P: 3.6792371
• Molar Refractivity: 139.7488 cm^3
• Polarizability: 51.251835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds