(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4,6-trimethylbenzoate hydrochloride

• ChemBase ID: 182365
• Molecular Formular: C20H30ClNO2
• Molecular Mass: 351.9107
• Monoisotopic Mass: 351.19650689
• SMILES: c1(c(cc(cc1C)C)C)C(=O)OC[C@H]1[C@@H]2N(CCC1)CCCC2.Cl
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C20H29NO2.ClH/c1-14-11-15(2)19(16(3)12-14)20(22)23-13-17-7-6-10-21-9-5-4-8-18(17)21;/h11-12,17-18H,4-10,13H2,1-3H3;1H/t17-,18+;/m0./s1
• InChIKey: SLKLWNHPABXEBY-CJRXIRLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4,6-trimethylbenzoate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 2,4,6-trimethylbenzoate hydrochloride

Database IDs

• PubChem SID: 164238275
• PubChem CID: 52993240

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6360873
• LogD (pH = 7.4): 3.074406
• Log P: 4.956084
• Molar Refractivity: 95.1894 cm^3
• Polarizability: 36.693798 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds