(1S,9aS)-1-[(2-cyanoethoxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 183421
• Molecular Formular: C14H25IN2O
• Molecular Mass: 364.26557
• Monoisotopic Mass: 364.10116143
• SMILES: [N+]12([C@H]([C@@H](COCCC#N)CCC1)CCCC2)C.[I-]
• Canonical SMILES: N#CCCOC[C@H]1CCC[N+]2([C@H]1CCCC2)C.[I-]
• InChI: InChI=1S/C14H25N2O.HI/c1-16-9-3-2-7-14(16)13(6-4-10-16)12-17-11-5-8-15;/h13-14H,2-7,9-12H2,1H3;1H/q+1;/p-1/t13-,14+,16?;/m1./s1
• InChIKey: AQJCLAQKSUJUNA-ZVGRDMBDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aS)-1-[(2-cyanoethoxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S,9aS)-1-[(2-cyanoethoxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164239331
• PubChem CID: 52993306

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -2.8257456
• LogD (pH = 7.4): -2.8257456
• Log P: -2.8257456
• Molar Refractivity: 80.6719 cm^3
• Polarizability: 27.053886 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds