2,3-dihydroxybutanedioic acid; bis(4-chloro-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline)

• ChemBase ID: 118933
• Molecular Formular: C36H40Cl2N4O6
• Molecular Mass: 695.632
• Monoisotopic Mass: 694.23249038
• SMILES: c1(C2c3c(CCN2)cccc3)c(ccc(c1)Cl)NC.c1(C2c3c(CCN2)cccc3)c(ccc(c1)Cl)NC.C(C(C(=O)O)O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(C(C(=O)O)O)O.CNc1ccc(cc1C1NCCc2c1cccc2)Cl.CNc1ccc(cc1C1NCCc2c1cccc2)Cl
• InChI: InChI=1S/2C16H17ClN2.C4H6O6/c2*1-18-15-7-6-12(17)10-14(15)16-13-5-3-2-4-11(13)8-9-19-16;5-1(3(7)8)2(6)4(9)10/h2*2-7,10,16,18-19H,8-9H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: UXMXIFAXQZCHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxybutanedioic acid; bis(4-chloro-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline)
• IUPAC Traditional name: (.+-.)-tartaric acid; bis(4-chloro-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline)
• Synonyms: 4-chloro-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)aniline hemi(2,3-dihydroxysuccinate)

Database IDs

• PubChem SID: 162107236
• PubChem CID: 51051759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.75341135
• LogD (pH = 7.4): 2.4680767
• Log P: 3.4325461
• Molar Refractivity: 81.897 cm^3
• Polarizability: 31.000648 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 0,5 C4H6O6; 0.5 Tartrate
• Classification: Derivatives & analogs of Natural Compounds