chempirical

Mivacurium chloride

C58H80Cl2N2O14CAS 106861-44-31100.18 g/mol

Open in Covalent MOL file
OOOOON+OOOON+OOOOOCl−Cl−
AlkeneEsterEtherQuaternary ammonium

Properties

Molecular formula
C58H80Cl2N2O14
Molar mass
1100.18 g/mol
Exact mass
1098.4987 Da
logP
3.04Crippen estimate
Polar surface area
144.9 Ų
H-bond donors / acceptors
0 / 14
Rotatable bonds
28
Stereocentres
R, Rin SMILES atom order
Double bonds
EE/Z, in SMILES order

Hazards

Danger
Acute Toxic (GHS06)

Aggregated from 53 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P316, P321, P330, P405, P501

Identifiers

CAS 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-]
InChIKey
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

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Names and synonyms

7 names
  • 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)-
  • 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)]]-
  • 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)-
  • [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
  • BW-B 1090U
  • Mivacron
  • BW B1090U dichloride

Work with Mivacurium chloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Doxacurium chloride106819-53-874 % similar Atracurium besylate64228-81-554 % similar Cisatracurium besylate96946-42-854 % similar Phellodendrine chloride104112-82-541 % similar 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)64228-78-041 % similar Phellodendrine6873-13-837 % similar 3-(3,4,5-Trimethoxyphenyl)propionic acid25173-72-231 % similar (±)-Tetrahydropalmatine10097-84-430 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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