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

• ChemBase ID: 188768
• Molecular Formular: C16H24INO2S
• Molecular Mass: 421.33673
• Monoisotopic Mass: 421.05724801
• SMILES: [N+]12([C@@H]([C@H](COC(=O)c3sccc3)CCC1)CCCC2)C.[I-]
• Canonical SMILES: O=C(c1cccs1)OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C16H24NO2S.HI/c1-17-9-3-2-7-14(17)13(6-4-10-17)12-19-16(18)15-8-5-11-20-15;/h5,8,11,13-14H,2-4,6-7,9-10,12H2,1H3;1H/q+1;/p-1/t13-,14+,17?;/m0./s1
• InChIKey: LWLXWEHJKMPHLA-KZEZBTAOSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244678
• PubChem CID: 44656748

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.8336357
• LogD (pH = 7.4): -0.8336357
• Log P: -0.8336357
• Molar Refractivity: 92.8693 cm^3
• Polarizability: 31.848598 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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