(1R,9aR)-1-(hydroxymethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-decahydroquinolizin-5-ium chloride

• ChemBase ID: 209699
• Molecular Formular: C19H28ClNO
• Molecular Mass: 321.88472
• Monoisotopic Mass: 321.1859422
• SMILES: [N+]12([C@@H]([C@H](CO)CCC1)CCCC2)C/C=C/c1ccccc1.[Cl-]
• Canonical SMILES: OC[C@@H]1CCC[N+]2([C@@H]1CCCC2)C/C=C/c1ccccc1.[Cl-]
• InChI: InChI=1S/C19H28NO.ClH/c21-16-18-11-7-15-20(13-5-4-12-19(18)20)14-6-10-17-8-2-1-3-9-17;/h1-3,6,8-10,18-19,21H,4-5,7,11-16H2;1H/q+1;/p-1/b10-6+;/t18-,19+,20?;/m0./s1
• InChIKey: YVBKPNXLQPRFNE-FSPAXFJWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(hydroxymethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-decahydroquinolizin-5-ium chloride
• IUPAC Traditional name: (1R,9aR)-1-(hydroxymethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-octahydro-1H-quinolizin-5-ium chloride

Database IDs

• PubChem SID: 164265609
• PubChem CID: 44666130

CALCULATED PROPERTIES

• Acid pKa: 15.275873
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.9074281
• LogD (pH = 7.4): -0.90742797
• Log P: -0.9074281
• Molar Refractivity: 101.0886 cm^3
• Polarizability: 34.76353 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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