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

• ChemBase ID: 202043
• Molecular Formular: C16H28NO4PS2
• Molecular Mass: 393.501581
• Monoisotopic Mass: 393.11973701
• SMILES: P(=S)([S-])(OCC)OCC.c12cc(c(cc1CC[NH2+][C@H]2C)CO)CO
• Canonical SMILES: OCc1cc2[C@H](C)[NH2+]CCc2cc1CO.CCOP(=S)(OCC)[S-]
• InChI: InChI=1S/C12H17NO2.C4H11O2PS2/c1-8-12-5-11(7-15)10(6-14)4-9(12)2-3-13-8;1-3-5-7(8,9)6-4-2/h4-5,8,13-15H,2-3,6-7H2,1H3;3-4H2,1-2H3,(H,8,9)/t8-;/m0./s1
• InChIKey: OBDQSJBARZLKMM-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257953
• PubChem CID: 16399982

CALCULATED PROPERTIES

• Acid pKa: 14.622243
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.686809
• LogD (pH = 7.4): -1.4512352
• Log P: 0.45335865
• Molar Refractivity: 72.0811 cm^3
• Polarizability: 23.244823 Å^3
• Polar Surface Area: 57.07 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