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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H42NO7
Molecular Weight 516.6463
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of (1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[3-[(5-hydroxypentyl)oxy]-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium

SMILES

COC1=CC2=C(C=C1OC)[C@@H](CC3=CC(OC)=C(OC)C=C3)[N@+](C)(CCC(=O)OCCCCCO)CC2

InChI

InChIKey=XFGQBTJDTYNZPQ-HLADLETHSA-N
InChI=1S/C29H42NO7/c1-30(14-12-29(32)37-16-8-6-7-15-31)13-11-22-19-27(35-4)28(36-5)20-23(22)24(30)17-21-9-10-25(33-2)26(18-21)34-3/h9-10,18-20,24,31H,6-8,11-17H2,1-5H3/q+1/t24-,30+/m1/s1

HIDE SMILES / InChI

Molecular Formula C29H42NO7
Molecular Weight 516.6463
Charge 1
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 17:19:07 GMT 2025
Edited
by admin
on Wed Apr 02 17:19:07 GMT 2025
Record UNII
CBU6J2BN39
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
CISATRACURIUM BESILATE IMPURITY E [EP IMPURITY]
Preferred Name English
(1R,2S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[3-[(5-hydroxypentyl)oxy]-3-oxopropyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium
Systematic Name English
Isoquinolinium, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-2-[3-[(5-hydroxypentyl)oxy]-3-oxopropyl]-6,7-dimethoxy-2-methyl-, trans-
Systematic Name English
Code System Code Type Description
PUBCHEM
125183021
Created by admin on Wed Apr 02 17:19:07 GMT 2025 , Edited by admin on Wed Apr 02 17:19:07 GMT 2025
PRIMARY
FDA UNII
CBU6J2BN39
Created by admin on Wed Apr 02 17:19:07 GMT 2025 , Edited by admin on Wed Apr 02 17:19:07 GMT 2025
PRIMARY
CAS
87046-72-8
Created by admin on Wed Apr 02 17:19:07 GMT 2025 , Edited by admin on Wed Apr 02 17:19:07 GMT 2025
NON-SPECIFIC STEREOCHEMISTRY
Related Record Type Details
PARENT -> IMPURITY