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Molecule
Mivacurium Chloride
CAS: 106861-44-3 · C58H80Cl2N2O14
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106861-44-3
- Molecular Formula
- C58H80Cl2N2O14
- Molecular Mass
- 1100.18 g/mol
Identifiers
CAS Registry Number
106861-44-3
SMILES
COc1cc2c(cc1OC)[C@@H](Cc1cc(OC)c(OC)c(OC)c1)[N+](C)(CCCOC(=O)CC/C=C/CCC(=O)OCCC[N+]1(C)CCc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)c(OC)c1)CC2.[Cl-].[Cl-]
InChI Key
WMSYWJSZGVOIJW-ONUALHDOSA-L
InChI
InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1
Names and Synonyms
- Mivacurium Chloride Common Name
- Isoquinolinium, 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]-, chloride (1:2), (1R,1′R)- Synonym
- Isoquinolinium, 2,2′-[(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]-, dichloride, [R-[R*,R*-(E)]]- Synonym
- Isoquinolinium, 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]-, dichloride, (1R,1′R)- Synonym
- [R-[R*,R*-(E)]]-2,2′-[(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 dichloride Synonym
- BW-B 1090U Synonym
- Mivacurium chloride Synonym
- Mivacron Synonym
- BW B1090U dichloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1100.18 g/mol | CAS Common Chemistry |
| 1100.1839999999995 g/mol | RDKit | |
| 1100.184 g/mol | RDKit | |
| 1100.178 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(OCCC[N+]1(C)CCC2=CC(OC)=C(OC)C=C2C1CC3=CC(OC)=C(OC)C(OC)=C3)CCC=CCCC(=O)OCCC[N+]4(C)CCC5=CC(OC)=C(OC)C=C5C4CC6=CC(OC)=C(OC)C(OC)=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C58H80N2O14.2ClH/c1-59(25-21-41-35-47(63-3)49(65-5)37-43(41)45(59)29-39-31-51(67-7)57(71-11)52(32-39)68-8)23-17-27-73-55(61)19-15-13-14-16-20-56(62)74-28-18-24-60(2)26-22-42-36-48(64-4)50(66-6)38-44(42)46(60)30-40-33-53(69-9)58(72-12)54(34-40)70-10;;/h13-14,31-38,45-46H,15-30H2,1-12H3;2*1H/q+2;;/p-2/b14-13+;;/t45-,46-,59?,60?;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WMSYWJSZGVOIJW-ONUALHDOSA-L | CAS Common Chemistry |
| Name | Mivacurium chloride | CAS Common Chemistry |
| Heavy Atom Count | 76 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 144.9 Ų | RDKit |
| LogP | 3.0370000000000097 | RDKit |
| 3.037 | RDKit | |
| Molar Refractivity | 282.18279999999976 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5172 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 1098.4986606 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 1100.18 g/mol. Edit any field — others recompute live.
