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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,2R)-1,2,3,4-TETRAHYDRO-2-(9-HYDROXY-3-OXO-4-OXANONYL)-6,7-DIMETHOXY-2-METHYL-1-VERATRYLISOQUINOLINIUM

SMILES

COC1=CC=C(C[C@@H]2C3=C(CC[N@+]2(C)CCC(=O)OCCCCCO)C=C(OC)C(OC)=C3)C=C1OC

InChI

InChIKey=XFGQBTJDTYNZPQ-AYWVHJORSA-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

Unknown
139594
Substance Class Chemical
Created
by admin
on Sat Dec 16 15:30:22 UTC 2023
Edited
by admin
on Sat Dec 16 15:30:22 UTC 2023
Record UNII
NP9AQY9BY1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1R,2R)-1,2,3,4-TETRAHYDRO-2-(9-HYDROXY-3-OXO-4-OXANONYL)-6,7-DIMETHOXY-2-METHYL-1-VERATRYLISOQUINOLINIUM
Systematic Name English
CIS-QUATERNARY ALCOHOL
Common Name English
CIS-QUATERNARY ALCOHOL [USP IMPURITY]
Common Name English
CISATRACURIUM BESILATE IMPURITY F [EP IMPURITY]
Common 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-, (1R,2R)-
Systematic Name English
(1R,2R)-1-[(3,4-Dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-2-[3-[(5-hydroxypentyl)oxy]-3-oxopropyl]-6,7-dimethoxy-2-methylisoquinolinium
Systematic Name English
Code System Code Type Description
FDA UNII
NP9AQY9BY1
Created by admin on Sat Dec 16 15:30:22 UTC 2023 , Edited by admin on Sat Dec 16 15:30:22 UTC 2023
PRIMARY
PUBCHEM
56605139
Created by admin on Sat Dec 16 15:30:22 UTC 2023 , Edited by admin on Sat Dec 16 15:30:22 UTC 2023
PRIMARY
CAS
1100676-15-0
Created by admin on Sat Dec 16 15:30:22 UTC 2023 , Edited by admin on Sat Dec 16 15:30:22 UTC 2023
PRIMARY
EPA CompTox
DTXSID40717943
Created by admin on Sat Dec 16 15:30:22 UTC 2023 , Edited by admin on Sat Dec 16 15:30:22 UTC 2023
PRIMARY
Related Record Type Details
Structure of (1R,2R)-1,2,3,4-TETRAHYDRO-2-(9-HYDROXY-3-OXO-4-OXANONYL)-6,7-DIMETHOXY-2-METHYL-1-VERATRYLISOQUINOLINIUM
IONIC MOIETY
Related Record Type Details
Structure of CISATRACURIUM BESYLATE
PARENT -> IMPURITY
CHROMATOGRAPHIC PURITY (HPLC/UV)
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