(1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl pentyl methyl(sulfanylidene)phosphonite hydrochloride

• ChemBase ID: 180945
• Molecular Formular: C16H33ClNO2PS
• Molecular Mass: 369.930481
• Monoisotopic Mass: 369.16581461
• SMILES: P(=S)(OC[C@H]1[C@@H]2N(CCC1)CCCC2)(OCCCCC)C.Cl
• Canonical SMILES: CCCCCOP(=S)(OC[C@@H]1CCCN2[C@@H]1CCCC2)C.Cl
• InChI: InChI=1S/C16H32NO2PS.ClH/c1-3-4-7-13-18-20(2,21)19-14-15-9-8-12-17-11-6-5-10-16(15)17;/h15-16H,3-14H2,1-2H3;1H/t15-,16+,20?;/m0./s1
• InChIKey: IPMUDROHMICVSB-GMURKARXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl pentyl methyl(sulfanylidene)phosphonite hydrochloride
• IUPAC Traditional name: (1R,9aR)-octahydro-1H-quinolizin-1-ylmethyl pentyl methyl(sulfanylidene)phosphonite hydrochloride

Database IDs

• PubChem SID: 164236855
• PubChem CID: 52993144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.41786247
• LogD (pH = 7.4): 2.021735
• Log P: 3.7506268
• Molar Refractivity: 94.5906 cm^3
• Polarizability: 38.32444 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds