(1S,9aS)-1-[(3-chloroadamantane-1-carbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188355
• Molecular Formular: C22H35ClINO2
• Molecular Mass: 507.87627
• Monoisotopic Mass: 507.14010505
• SMILES: [C@]12(C(=O)OC[C@@H]3[C@H]4[N+](CCC3)(C)CCCC4)CC3(CC(C2)CC(C1)C3)Cl.[I-]
• Canonical SMILES: O=C([C@]12CC3CC(C1)CC(C2)(C3)Cl)OC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C22H35ClNO2.HI/c1-24-7-3-2-6-19(24)18(5-4-8-24)14-26-20(25)21-10-16-9-17(11-21)13-22(23,12-16)15-21;/h16-19H,2-15H2,1H3;1H/q+1;/p-1/t16?,17?,18-,19+,21-,22?,24?;/m1./s1
• InChIKey: SBUAXGRGCWHEKR-ACXYRMHASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-1-[(3-chloroadamantane-1-carbonyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-1-[(3-chloroadamantane-1-carbonyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164244265
• PubChem CID: 52993593

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.15818484
• LogD (pH = 7.4): -0.15818484
• Log P: -0.15818484
• Molar Refractivity: 115.7866 cm^3
• Polarizability: 41.65646 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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