(4R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-(13C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxo(1,8-13C2)oct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-(13C)methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride

• ChemBase ID: 174659
• Molecular Formular: C58H80Cl2N2O14
• Molecular Mass: 1104.13741935
• Monoisotopic Mass: 1102.51207996
• SMILES: C(CCO[13C](=O)CC/C=C/CC[13C](=O)OCCC[N+]1(CCc2c([C@H]1Cc1cc(c(c(c1)OC)OC)OC)cc(c(c2)OC)OC)[13CH3])[N+]1(C[C@@H](c2c(C1)cc(c(c2)OC)OC)Cc1cc(c(c(c1)OC)OC)OC)[13CH3].[Cl-].[Cl-]
• Canonical SMILES: COc1cc2[C@@H](Cc3cc(OC)c(c(c3)OC)OC)C[N+](Cc2cc1OC)([13CH3])CCCO[13C](=O)CC/C=C/CC[13C](=O)OCCC[N+]1([13CH3])CCc2c([C@H]1Cc1cc(OC)c(c(c1)OC)OC)cc(c(c2)OC)OC.[Cl-].[Cl-]
• InChI: InChI=1S/C58H80N2O14.2ClH/c1-59(37-42(44-35-49(65-5)48(64-4)34-43(44)38-59)27-39-29-51(67-7)57(71-11)52(30-39)68-8)22-17-25-73-55(61)19-15-13-14-16-20-56(62)74-26-18-23-60(2)24-21-41-33-47(63-3)50(66-6)36-45(41)46(60)28-40-31-53(69-9)58(72-12)54(32-40)70-10;;/h13-14,29-36,42,46H,15-28,37-38H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t42-,46+,59?,60?;;/m0../s1/i1+1,2+1,55+1,56+1
• InChIKey: JSHLZMDHKKSXSZ-BSFLTXEASA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-(^1^3C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl]propoxy}-8-oxo(1,8-^1^3C₂)oct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-(^1^3C)methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-2-ium dichloride
• IUPAC Traditional name: (4R)-2-(3-{[(4E)-8-{3-[(1R)-6,7-dimethoxy-2-(^1^3C)methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propoxy}-8-oxo(1,8-^1^3C₂)oct-4-enoyl]oxy}propyl)-6,7-dimethoxy-2-(^1^3C)methyl-4-[(3,4,5-trimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-ium dichloride
• Synonyms: rel-(1R,1'R)-2,2'-[[(4E)-1,8-Dioxo-4-octene-1,8-diyl]bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-isoquinolinium-13C4 Chloride; rac-Mivacron-13C4; rac-BW-B 1090U-13C4; rac Mivacurium Chloride-13C4

Database IDs

• PubChem SID: 164230569
• PubChem CID: 71750749

CALCULATED PROPERTIES

• Acid pKa: 14.609108
• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -0.88954914
• LogD (pH = 7.4): -0.889549
• Log P: -0.88954914
• Molar Refractivity: 308.8738 cm^3
• Polarizability: 110.941956 Å^3
• Polar Surface Area: 144.9 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: >50°C (dec.)

DETAILS

Toronto Research Chemicals - M385002

Non-depolarizing neuromuscular blocking agent. Muscle relaxant (skeletal).

REFERENCES

• From, R.P., et al.: Br. J. Anaesth., 64, 193 (1990)
• Bevan, D.R., et al.: Pharmacol. Toxicol, 74, 3 (1990)
• Patel, S.S., et al.: Eur. J. Pharm. Sci., 5, 253 (1990)
• Boros, E.E., et al.: J. Med. Chem., 42, 206 (1990)