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Substance Name: Atracurium besylate, (1R,2R,1'S,2'S)-
RN: 96946-50-8
UNII: 81NKC0O7PC
InChIKey: XXZSQOVSEBAPGS-UDVWXPNDSA-L

Molecular Formula

  • C53-H72-N2-O12.2C6-H5-O3-S

Molecular Weight

  • 1243.4908
 
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Names and Synonyms

Name of Substance

  • Atracurium besylate, (1R,2R,1'S,2'S)-

Synonyms

  • Atracurium besylate, (1R,2R,1'S,2'S)-
  • 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'S,2R,2'S)-rel-, dibenzenesulfonate
  • Rac-(1R,2R,1'S,2'S)-2,2'-(pentane-1,5-diylbis(oxy(3-oxopropane-3,1-diyl)))bis(1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium) bisbenzenesulfonate
  • UNII-81NKC0O7PC

Registry Numbers

CAS Registry Number

  • 96946-50-8

FDA UNII

  • 81NKC0O7PC

System Generated Number

  • 0096946508

Structure Descriptors

InChI

InChI=1S/C53H72N2O12.2C6H6O3S/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;2*7-10(8,9)6-4-2-1-3-5-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3;2*1-5H,(H,7,8,9)/q+2;;/p-2/t42-,43+,54-,55+;;

InChIKey

XXZSQOVSEBAPGS-UDVWXPNDSA-L

Smiles

COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@+]2(C)CCC(=O)OCCCCCOC(=O)CC[N@+]4(C)CCc5cc(OC)c(OC)cc5[C@@H]4Cc6ccc(OC)c(OC)c6)cc1OC.[O-]S(=O)(=O)c7ccccc7.[O-]S(=O)(=O)c8ccccc8