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Details

Stereochemistry ACHIRAL
Molecular Formula C22H23N2.C2H3O2
Molecular Weight 374.4754
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 3H-Indolium, 1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]-, acetate

SMILES

CC([O-])=O.CC1=C(\C=C\C2=[N+](C)C3=CC=CC=C3C2(C)C)C4=C(N1)C=CC=C4

InChI

InChIKey=RUIBAOGHKUTPQO-UHFFFAOYSA-N
InChI=1S/C22H22N2.C2H4O2/c1-15-16(17-9-5-7-11-19(17)23-15)13-14-21-22(2,3)18-10-6-8-12-20(18)24(21)4;1-2(3)4/h5-14H,1-4H3;1H3,(H,3,4)

HIDE SMILES / InChI

Molecular Formula C22H23N2
Molecular Weight 315.4314
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula C2H3O2
Molecular Weight 59.044
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 Tue Apr 01 19:53:22 GMT 2025
Edited
by admin
on Tue Apr 01 19:53:22 GMT 2025
Record UNII
27ZDJ77PLS
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3H-Indolium, 1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]-, acetate
Systematic Name English
1,3,3-Trimethyl-2-(2-(2-methyl-1H-indol-3-yl)ethenyl)-3H-indolium acetate
Preferred Name English
3H-Indolium, 1,3,3-trimethyl-2-[2-(2-methyl-1H-indol-3-yl)ethenyl]-, acetate (1:1)
Systematic Name English
Code System Code Type Description
PUBCHEM
174898
Created by admin on Tue Apr 01 19:53:22 GMT 2025 , Edited by admin on Tue Apr 01 19:53:22 GMT 2025
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FDA UNII
27ZDJ77PLS
Created by admin on Tue Apr 01 19:53:22 GMT 2025 , Edited by admin on Tue Apr 01 19:53:22 GMT 2025
PRIMARY
CAS
72089-18-0
Created by admin on Tue Apr 01 19:53:22 GMT 2025 , Edited by admin on Tue Apr 01 19:53:22 GMT 2025
PRIMARY
ECHA (EC/EINECS)
276-334-8
Created by admin on Tue Apr 01 19:53:22 GMT 2025 , Edited by admin on Tue Apr 01 19:53:22 GMT 2025
PRIMARY
EPA CompTox
DTXSID9072498
Created by admin on Tue Apr 01 19:53:22 GMT 2025 , Edited by admin on Tue Apr 01 19:53:22 GMT 2025
PRIMARY
Related Record Type Details
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