(1R,9aR)-1-(hydroxymethyl)-decahydroquinolizin-5-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite

• ChemBase ID: 200755
• Molecular Formular: C16H34NO3PS2
• Molecular Mass: 383.549821
• Monoisotopic Mass: 383.17177258
• SMILES: P(=S)([S-])(OC(C)C)OC(C)C.[NH+]12[C@@H]([C@H](CO)CCC1)CCCC2
• Canonical SMILES: CC(OP(=S)(OC(C)C)[S-])C.OC[C@@H]1CCC[NH+]2[C@@H]1CCCC2
• InChI: InChI=1S/C10H19NO.C6H15O2PS2/c12-8-9-4-3-7-11-6-2-1-5-10(9)11;1-5(2)7-9(10,11)8-6(3)4/h9-10,12H,1-8H2;5-6H,1-4H3,(H,10,11)/t9-,10+;/m0./s1
• InChIKey: LLIFFURRVZCGDA-BAUSSPIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(hydroxymethyl)-decahydroquinolizin-5-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite
• IUPAC Traditional name: (1R,9aR)-1-(hydroxymethyl)-decahydroquinolizin-5-ium; diisopropyl sulfanidyl(sulfanylidene)phosphonite

Database IDs

• PubChem SID: 164256665
• PubChem CID: 16399704

CALCULATED PROPERTIES

• Acid pKa: 15.422514
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -2.526804
• LogD (pH = 7.4): -1.5202918
• Log P: 0.9205197
• Molar Refractivity: 61.2607 cm^3
• Polarizability: 19.772163 Å^3
• Polar Surface Area: 24.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: O,O-diisopropyl phosphorodithioate
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds