(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; diethyl sulfanidyl(sulfanylidene)phosphonite

• ChemBase ID: 201390
• Molecular Formular: C16H28NO4PS2
• Molecular Mass: 393.501581
• Monoisotopic Mass: 393.11973701
• SMILES: P(=S)([S-])(OCC)OCC.c12cc(c(cc1CC[NH2+][C@H]2C)OC)OC
• Canonical SMILES: COc1cc2[C@H](C)[NH2+]CCc2cc1OC.CCOP(=S)(OCC)[S-]
• InChI: InChI=1S/C12H17NO2.C4H11O2PS2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8;1-3-5-7(8,9)6-4-2/h6-8,13H,4-5H2,1-3H3;3-4H2,1-2H3,(H,8,9)/t8-;/m0./s1
• InChIKey: YDISSEDRDAGBLU-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; diethyl sulfanidyl(sulfanylidene)phosphonite
• IUPAC Traditional name: (1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium; diethyl sulfanidyl(sulfanylidene)phosphonite

Database IDs

• PubChem SID: 164257300
• PubChem CID: 16399841

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4352932
• LogD (pH = 7.4): -0.10311112
• Log P: 1.6727157
• Molar Refractivity: 71.3757 cm^3
• Polarizability: 23.371311 Å^3
• Polar Surface Area: 35.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: O,O-diethyl phosphorodithioate
• Classification: Rare Derivatives of Natural Compounds