chempirical

Atracurium besylate

C59H77N2O15S+CAS 64228-81-51086.32 g/mol

Open in Covalent MOL file
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EsterEtherQuaternary ammoniumSulfonic acid

Properties

Molecular formula
C59H77N2O15S+
Molar mass
1086.32 g/mol
Exact mass
1085.5045 Da
Melting point
85–90 °C
logP
8.66Crippen estimate
Polar surface area
183.6 Ų
H-bond donors / acceptors
0 / 15
Rotatable bonds
25

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
64228-81-5
SMILES
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=S(=O)([O-])c1ccccc1
InChIKey
GLLXELVDCIFBPA-UHFFFAOYSA-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

Weigh it out

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

Names and synonyms

9 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-, 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-, dibenzenesulfonate
  • BW 33A
  • Atracurium dibesylate
  • Tracrium
  • Atracurium besilate
  • Atracurium dibesilate
  • Wellcome 33A74
  • Tracur

Work with Atracurium 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 Cisatracurium besylate96946-42-8Defined stereoisomer 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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