chempirical

Doxacurium chloride

C56H78Cl2N2O16CAS 106819-53-81106.14 g/mol

Open in Covalent MOL file
OOOON+OOOON+OOOOOOOOCl−Cl−
EsterEtherQuaternary ammonium

Properties

Molecular formula
C56H78Cl2N2O16
Molar mass
1106.14 g/mol
Exact mass
1104.4728 Da
logP
1.72Crippen estimate
Polar surface area
163.4 Ų
H-bond donors / acceptors
0 / 16
Rotatable bonds
27

Identifiers

CAS 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-]
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 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-
  • 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*)]-
  • 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-
  • BW-A 938U
  • Nuromax

Work with Doxacurium 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

Mivacurium chloride106861-44-374 % similar Atracurium besylate64228-81-547 % similar Cisatracurium besylate96946-42-847 % 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)64228-78-037 % similar Phellodendrine chloride104112-82-536 % similar 3-(3,4,5-Trimethoxyphenyl)propionic acid25173-72-234 % similar Succinylcholine chloride71-27-233 % similar Phellodendrine6873-13-832 % similar

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

Elsewhere

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