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Molecule
Doxacurium Chloride
CAS: 106819-53-8 · C56H78Cl2N2O16
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106819-53-8
- Molecular Formula
- C56H78Cl2N2O16
- Molecular Mass
- 1106.14 g/mol
Identifiers
CAS Registry Number
106819-53-8
SMILES
COc1cc(CC2c3c(cc(OC)c(OC)c3OC)CC[N+]2(C)CCCOC(=O)CCC(=O)OCCC[N+]2(C)CCc3cc(OC)c(OC)c(OC)c3C2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.[Cl-].[Cl-]
InChI Key
APADFLLAXHIMFU-UHFFFAOYSA-L
InChI
InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2
Names and Synonyms
- Doxacurium Chloride Synonym
- Isoquinolinium, 2,2′-[(1,4-dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, chloride (1:2), (1R,1′S,2S,2′R)-rel- Synonym
- Isoquinolinium, 2,2′-[(1,4-dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, dichloride, [1α,2β(1′S*,2′R*)]- Synonym
- Isoquinolinium, 2,2′-[(1,4-dioxo-1,4-butanediyl)bis(oxy-3,1-propanediyl)]bis[1,2,3,4-tetrahydro-6,7,8-trimethoxy-2-methyl-1-[(3,4,5-trimethoxyphenyl)methyl]-, dichloride, (1R,1′S,2S,2′R)-rel- Synonym
- Doxacurium chloride Synonym
- BW-A 938U Synonym
- Nuromax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 1106.14 g/mol | CAS Common Chemistry |
| 1106.1439999999998 g/mol | RDKit | |
| 1106.144 g/mol | RDKit | |
| 1106.138 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(OCCC[N+]1(C)CCC2=CC(OC)=C(OC)C(OC)=C2C1CC3=CC(OC)=C(OC)C(OC)=C3)CCC(=O)OCCC[N+]4(C)CCC5=CC(OC)=C(OC)C(OC)=C5C4CC6=CC(OC)=C(OC)C(OC)=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C56H78N2O16.2ClH/c1-57(23-19-37-33-45(65-7)53(69-11)55(71-13)49(37)39(57)27-35-29-41(61-3)51(67-9)42(30-35)62-4)21-15-25-73-47(59)17-18-48(60)74-26-16-22-58(2)24-20-38-34-46(66-8)54(70-12)56(72-14)50(38)40(58)28-36-31-43(63-5)52(68-10)44(32-36)64-6;;/h29-34,39-40H,15-28H2,1-14H3;2*1H/q+2;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=APADFLLAXHIMFU-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Doxacurium chloride | CAS Common Chemistry |
| Heavy Atom Count | 76 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 27 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 163.35999999999999 Ų | RDKit |
| 163.36 Ų | RDKit | |
| LogP | 1.7178000000000113 | RDKit |
| 1.7178 | RDKit | |
| Molar Refractivity | 276.9127999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5357 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 1104.472839776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 1106.14 g/mol. Edit any field — others recompute live.
