(1S,2S)-2-(3-hydroxypropyl)-6,7-dimethoxy-2-(13C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium chloride

• ChemBase ID: 178360
• Molecular Formular: C25H36ClNO6
• Molecular Mass: 483.00209484
• Monoisotopic Mass: 482.2264704
• SMILES: c1c(c(cc2c1[C@@H]([N@+](CC2)(CCCO)[13CH3])Cc1cc(c(c(c1)OC)OC)OC)OC)OC.[Cl-]
• Canonical SMILES: OCCC[N@@+]1([13CH3])CCc2c([C@@H]1Cc1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC.[Cl-]
• InChI: InChI=1S/C25H36NO6.ClH/c1-26(9-7-11-27)10-8-18-15-21(28-2)22(29-3)16-19(18)20(26)12-17-13-23(30-4)25(32-6)24(14-17)31-5;/h13-16,20,27H,7-12H2,1-6H3;1H/q+1;/p-1/t20-,26-;/m0./s1/i1+1
• InChIKey: FNSWOBCWDKGQGK-HWOXKHRNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(3-hydroxypropyl)-6,7-dimethoxy-2-(^1^3C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium chloride
• IUPAC Traditional name: (1S,2S)-2-(3-hydroxypropyl)-6,7-dimethoxy-2-(^1^3C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium chloride
• Synonyms: trans-6,7-Dimethoxy-2-(3-hydroxypropyl)-2-(methyl-13C)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-Tetrahydroisoquinolinium Chloride; Trans-5'-Methoxylaudanosine-13C-N- 3-hydroxypropyl Chloride; trans-1,2,3,4-Tetrahydro-2-(3-hydroxypropyl)-6,7-dimethoxy-2-(methyl-13C)-1-[(3,4,5-trimethoxyphenyl)methyl]isoquinolinium Chloride

Database IDs

• PubChem SID: 164234270
• PubChem CID: 71752460

CALCULATED PROPERTIES

• Acid pKa: 15.782171
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5534028
• LogD (pH = 7.4): -1.5534027
• Log P: -1.5534028
• Molar Refractivity: 136.3354 cm^3
• Polarizability: 48.43803 Å^3
• Polar Surface Area: 66.38 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - T293692

An intermediate for the synthesis of mivacurium and and other neuromuscular blocking agents.