ATRACURIUM BESYLATE, (1R,2R,1'S,2'S)-

Details

Stereochemistry	ACHIRAL
Molecular Formula	C53H72N2O12.2C6H5O3S
Molecular Weight	1243.479
Optical Activity	( + / - )
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of ATRACURIUM BESYLATE, (1R,2R,1'S,2'S)-

Structure Search

SMILES

[O-]S(=O)(=O)C1=CC=CC=C1.[O-]S(=O)(=O)C2=CC=CC=C2.COC3=CC=C(C[C@H]4C5=C(CC[N@@+]4(C)CCC(=O)OCCCCCOC(=O)CC[N@@+]6(C)CCC7=C(C=C(OC)C(OC)=C7)[C@H]6CC8=CC=C(OC)C(OC)=C8)C=C(OC)C(OC)=C5)C=C3OC

InChI

InChIKey=XXZSQOVSEBAPGS-UDVWXPNDSA-L

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+;;

HIDE SMILES / InChI

Molecular Formula	C53H72N2O12
Molecular Weight	929.145
Charge	2
Count

Stereochemistry	MIXED
Additional Stereochemistry	No
Defined Stereocenters	2 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Molecular Formula	C6H5O3S
Molecular Weight	157.167
Charge	-1
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 21:26:53 GMT 2025` Edited by `admin` on `Mon Mar 31 21:26:53 GMT 2025`
Record UNII	81NKC0O7PC
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ATRACURIUM BESYLATE, (1R,2R,1'S,2'S)-

Common Name

English

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

Preferred Name

English

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

Systematic Name

English

Code System Code Type Description

CAS

1599467-95-4

Created by admin on Mon Mar 31 21:26:53 GMT 2025 , Edited by admin on Mon Mar 31 21:26:53 GMT 2025

ALTERNATIVE

FDA UNII

81NKC0O7PC

Created by admin on Mon Mar 31 21:26:53 GMT 2025 , Edited by admin on Mon Mar 31 21:26:53 GMT 2025

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CAS

96946-50-8

Created by admin on Mon Mar 31 21:26:53 GMT 2025 , Edited by admin on Mon Mar 31 21:26:53 GMT 2025

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PUBCHEM

53385495

Created by admin on Mon Mar 31 21:26:53 GMT 2025 , Edited by admin on Mon Mar 31 21:26:53 GMT 2025

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