(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-butoxy-3-methoxybenzoate hydrochloride

• ChemBase ID: 184786
• Molecular Formular: C22H34ClNO4
• Molecular Mass: 411.96266
• Monoisotopic Mass: 411.21763625
• SMILES: N12[C@@H]([C@H](COC(=O)c3cc(c(cc3)OCCCC)OC)CCC1)CCCC2.Cl
• Canonical SMILES: CCCCOc1ccc(cc1OC)C(=O)OC[C@@H]1CCCN2[C@@H]1CCCC2.Cl
• InChI: InChI=1S/C22H33NO4.ClH/c1-3-4-14-26-20-11-10-17(15-21(20)25-2)22(24)27-16-18-8-7-13-23-12-6-5-9-19(18)23;/h10-11,15,18-19H,3-9,12-14,16H2,1-2H3;1H/t18-,19+;/m0./s1
• InChIKey: QFIJPCQPEJXKHW-GRTNUQQKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-butoxy-3-methoxybenzoate hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl 4-butoxy-3-methoxybenzoate hydrochloride

Database IDs

• PubChem SID: 164240696
• PubChem CID: 52993393

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1060096
• LogD (pH = 7.4): 2.5472825
• Log P: 4.424376
• Molar Refractivity: 106.8658 cm^3
• Polarizability: 41.950787 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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