(1S)-1-[(4-methoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide

• ChemBase ID: 188084
• Molecular Formular: C19H28INO3
• Molecular Mass: 445.33499
• Monoisotopic Mass: 445.11139176
• SMILES: [N+]12(C([C@@H](COC(=O)c3ccc(cc3)OC)CCC1)CCCC2)C.[I-]
• Canonical SMILES: COc1ccc(cc1)C(=O)OC[C@H]1CCC[N+]2(C1CCCC2)C.[I-]
• InChI: InChI=1S/C19H28NO3.HI/c1-20-12-4-3-7-18(20)16(6-5-13-20)14-23-19(21)15-8-10-17(22-2)11-9-15;/h8-11,16,18H,3-7,12-14H2,1-2H3;1H/q+1;/p-1/t16-,18?,20?;/m1./s1
• InChIKey: RXXIBPHAFGPWPD-LJBUDAEGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-[(4-methoxybenzoyloxy)methyl]-5-methyl-decahydroquinolizin-5-ium iodide
• IUPAC Traditional name: (1S)-1-[(4-methoxybenzoyloxy)methyl]-5-methyl-octahydro-1H-quinolizin-5-ium iodide

Database IDs

• PubChem SID: 164243994
• PubChem CID: 52993570

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: 35.68482 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