chempirical

Cisatracurium besylate

C59H77N2O15S+CAS 96946-42-81086.32 g/mol

Open in Covalent MOL file
OOON+OOOON+OOOOOOSOO−
EsterEtherQuaternary ammoniumSulfonic acid

Properties

Molecular formula
C59H77N2O15S+
Molar mass
1086.32 g/mol
Exact mass
1085.5045 Da
logP
8.66Crippen estimate
Polar surface area
183.6 Ų
H-bond donors / acceptors
0 / 15
Rotatable bonds
25
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
96946-42-8
SMILES
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1
InChIKey
GLLXELVDCIFBPA-MLPUUEHESA-M
InChI
InChI=1S/C53H72N2O12.C6H6O3S/c1-54(22-18-38-32-48(62-7)50(64-9)34-40(38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-53(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59-4)47(31-37)61-6;7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;1-5H,(H,7,8,9)/q+2;/p-1/t42-,43-,54-,55-;/m1./s1

Weigh it out

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

Names and synonyms

7 names
  • Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1′R,2R,2′R)-, benzenesulfonate (1:2)
  • Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, [1R-[1α,2α(1′R*,2′R*)]]-, dibenzenesulfonate
  • Isoquinolinium, 2,2′-[1,5-pentanediylbis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-, (1R,1′R,2R,2′R)-, dibenzenesulfonate
  • 51W89
  • Cisatracurium besilate
  • Nimbex
  • Nimbex (pharmaceutical)

Work with Cisatracurium besylate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Benzenesulfonic acid98-11-3Free acid Atracurium besylate64228-81-5Stereo not defined Amlodipine besylate111470-99-6Salt Sodium benzenesulfonate515-42-4Salt Bepotastine besilate190786-44-8Salt DS 5565 besylate1138245-21-2Salt 4-Formyl-1-methylpyridinium benzenesulphonate82228-89-5Salt R406841290-81-1Salt

Similar compounds

Mivacurium chloride106861-44-354 % 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)64228-78-047 % similar (1R,1'R)-2,2'-(3,11-Dioxo-4,10-dioxatridecamethylene)-bis-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratrylisoquindline)-dioxalate96687-52-447 % similar Doxacurium chloride106819-53-847 % similar Phellodendrine6873-13-834 % similar D-(-)-Tetrahydropapaverine hydrochloride54417-53-733 % similar Tetrahydropapaverine hydrochloride6429-04-533 % similar Phellodendrine chloride104112-82-533 % similar

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

Elsewhere

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