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Details

Stereochemistry RACEMIC
Molecular Formula C20H24ClNO2S.C4H4O4
Molecular Weight 494.0
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 1-(2-((4-CHLOROPHENYL)THIO)ETHYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE FUMARATE, (±)-

SMILES

OC(=O)\C=C\C(O)=O.COC1=CC2=C(C=C1OC)C(CCSC3=CC=C(Cl)C=C3)N(C)CC2

InChI

InChIKey=DKQYIKUIWWYOQV-WLHGVMLRSA-N
InChI=1S/C20H24ClNO2S.C4H4O4/c1-22-10-8-14-12-19(23-2)20(24-3)13-17(14)18(22)9-11-25-16-6-4-15(21)5-7-16;5-3(6)1-2-4(7)8/h4-7,12-13,18H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

HIDE SMILES / InChI

Molecular Formula C20H24ClNO2S
Molecular Weight 377.928
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Molecular Formula C4H4O4
Molecular Weight 116.0722
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 17:17:54 UTC 2023
Edited
by admin
on Thu Jul 06 17:17:54 UTC 2023
Record UNII
II78F25NNB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1-(2-((4-CHLOROPHENYL)THIO)ETHYL)-6,7-DIMETHOXY-2-METHYL-1,2,3,4-TETRAHYDROISOQUINOLINE FUMARATE, (±)-
Systematic Name English
ISOQUINOLINE, 1-(2-((P-CHLOROPHENYL)THIO)ETHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, FUMARATE (1:1), (±)-
Systematic Name English
ISOQUINOLINE, 1-(2-((4-CHLOROPHENYL)THIO)ETHYL)-1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-, (2E)-2-BUTENEDIOATE (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
121488133
Created by admin on Thu Jul 06 17:17:54 UTC 2023 , Edited by admin on Thu Jul 06 17:17:54 UTC 2023
PRIMARY
FDA UNII
II78F25NNB
Created by admin on Thu Jul 06 17:17:54 UTC 2023 , Edited by admin on Thu Jul 06 17:17:54 UTC 2023
PRIMARY
CAS
19724-04-0
Created by admin on Thu Jul 06 17:17:54 UTC 2023 , Edited by admin on Thu Jul 06 17:17:54 UTC 2023
PRIMARY