(1R,9aR)-1-[(2-methoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 202421
• Molecular Formular: C19H28INO3
• Molecular Mass: 445.33499
• Monoisotopic Mass: 445.11139176
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3c(OC)cccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1ccccc1C(=O)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C19H28NO3.HI/c1-20-12-6-5-10-17(20)15(8-7-13-20)14-23-19(21)16-9-3-4-11-18(16)22-2;/h3-4,9,11,15,17H,5-8,10,12-14H2,1-2H3;1H/q+1;/p-1/t15-,17+,20?;/m0./s1
• InChIKey: ISJRHMLAZZJDSS-WLJXFPNOSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-[(2-methoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1R,9aR)-1-[(2-methoxybenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164258331
• PubChem CID: 44666128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9041883
• LogD (pH = 7.4): -0.9041883
• Log P: -0.9041883
• Molar Refractivity: 102.4426 cm^3
• Polarizability: 35.6876 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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