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Details

Stereochemistry ACHIRAL
Molecular Formula C9H14NO.CH3O4S
Molecular Weight 263.311
Optical Activity NONE
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-Hydroxy-N,N,N-trimethylbenzenaminium methyl sulfate

SMILES

COS([O-])(=O)=O.C[N+](C)(C)C1=CC(O)=CC=C1

InChI

InChIKey=UVYIYCBDEGQPEJ-UHFFFAOYSA-N
InChI=1S/C9H13NO.CH4O4S/c1-10(2,3)8-5-4-6-9(11)7-8;1-5-6(2,3)4/h4-7H,1-3H3;1H3,(H,2,3,4)

HIDE SMILES / InChI

Molecular Formula CH3O4S
Molecular Weight 111.097
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C9H14NO
Molecular Weight 152.2136
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 18:23:09 GMT 2025
Edited
by admin
on Wed Apr 02 18:23:09 GMT 2025
Record UNII
QW6HJ74QA3
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-Hydroxyphenyltrimethylammonium methyl sulfate
Preferred Name English
3-Hydroxy-N,N,N-trimethylbenzenaminium methyl sulfate
Systematic Name English
Benzenaminium, 3-hydroxy-N,N,N-trimethyl-, methyl sulfate
Systematic Name English
Code System Code Type Description
CAS
4312-54-3
Created by admin on Wed Apr 02 18:23:09 GMT 2025 , Edited by admin on Wed Apr 02 18:23:09 GMT 2025
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FDA UNII
QW6HJ74QA3
Created by admin on Wed Apr 02 18:23:09 GMT 2025 , Edited by admin on Wed Apr 02 18:23:09 GMT 2025
PRIMARY
PUBCHEM
118989328
Created by admin on Wed Apr 02 18:23:09 GMT 2025 , Edited by admin on Wed Apr 02 18:23:09 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE