2,2?-[[(1RS)-1-methylpentane-1,5-diyl]bis[oxy(3-oxopropane-3,1-diyl)]]bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]

Details

Stereochemistry	EPIMERIC
Molecular Formula	C54H74N2O12
Molecular Weight	943.1716
Optical Activity	UNSPECIFIED
Defined Stereocenters	4 / 5
E/Z Centers	0
Charge	2

SHOW SMILES / InChI

Structure of 2,2?-[[(1RS)-1-methylpentane-1,5-diyl]bis[oxy(3-oxopropane-3,1-diyl)]]bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]

Structure Search

SMILES

COC1=CC=C(C[C@@H]2C3=CC(OC)=C(OC)C=C3CC[N@+]2(C)CCC(=O)OCCCCC(C)OC(=O)CC[N@@+]4(C)CCC5=CC(OC)=C(OC)C=C5[C@H]4CC6=CC(OC)=C(OC)C=C6)C=C1OC

InChI

InChIKey=PAKVVHQJBKSXKI-MNBFTIRFSA-N

InChI=1S/C54H74N2O12/c1-36(68-54(58)22-26-56(3)24-20-40-33-50(64-9)52(66-11)35-42(40)44(56)29-38-16-18-46(60-5)48(31-38)62-7)14-12-13-27-67-53(57)21-25-55(2)23-19-39-32-49(63-8)51(65-10)34-41(39)43(55)28-37-15-17-45(59-4)47(30-37)61-6/h15-18,30-36,43-44H,12-14,19-29H2,1-11H3/q+2/t36?,43-,44-,55-,56-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C54H74N2O12
Molecular Weight	943.1716
Charge	2
Count

Stereochemistry	EPIMERIC
Additional Stereochemistry	No
Defined Stereocenters	4 / 5
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:36:15 GMT 2025` Edited by `admin` on `Wed Apr 02 17:36:15 GMT 2025`
Record UNII	LJZ92FNM8A
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CISATRACURIUM BESILATE IMPURITY I [EP IMPURITY]

Preferred Name

English

2,2?-[[(1RS)-1-methylpentane-1,5-diyl]bis[oxy(3-oxopropane-3,1-diyl)]]bis[(1R,2R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium]

Systematic Name

English

Isoquinolinium, 2,2?-[(1-methyl-1,5-pentanediyl)bis[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)-

Systematic Name

English

(1R,1?R,2R,2?R)-2,2?-[(1-Methyl-1,5-pentanediyl)bis[oxy(3-oxo-3,1-propanediyl)]]bis[1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methylisoquinolinium]

Systematic Name

English

Code System Code Type Description

FDA UNII

LJZ92FNM8A

Created by admin on Wed Apr 02 17:36:15 GMT 2025 , Edited by admin on Wed Apr 02 17:36:15 GMT 2025

PRIMARY

PUBCHEM

56605135

Created by admin on Wed Apr 02 17:36:15 GMT 2025 , Edited by admin on Wed Apr 02 17:36:15 GMT 2025

PRIMARY

EPA CompTox

DTXSID20717941

Created by admin on Wed Apr 02 17:36:15 GMT 2025 , Edited by admin on Wed Apr 02 17:36:15 GMT 2025

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CAS

1193104-81-2

Created by admin on Wed Apr 02 17:36:15 GMT 2025 , Edited by admin on Wed Apr 02 17:36:15 GMT 2025

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