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Details

Stereochemistry ACHIRAL
Molecular Formula C9H20NOS.I
Molecular Weight 317.231
Optical Activity NONE
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Butyrylthiocholine iodide

SMILES

[I-].CCCC(=O)SCC[N+](C)(C)C

InChI

InChIKey=WEQAAFZDJROSBF-UHFFFAOYSA-M
InChI=1S/C9H20NOS.HI/c1-5-6-9(11)12-8-7-10(2,3)4;/h5-8H2,1-4H3;1H/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula I
Molecular Weight 126.90447
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C9H20NOS
Molecular Weight 190.326
Charge 1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 19:50:40 GMT 2025
Edited
by admin
on Tue Apr 01 19:50:40 GMT 2025
Record UNII
VJU3Y8N7ZA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Butyrylthiocholine iodide
Systematic Name English
NSC-91564
Preferred Name English
Ethanaminium, N,N,N-trimethyl-2-[(1-oxobutyl)thio]-, iodide
Systematic Name English
Code System Code Type Description
CAS
1866-16-6
Created by admin on Tue Apr 01 19:50:40 GMT 2025 , Edited by admin on Tue Apr 01 19:50:40 GMT 2025
PRIMARY
EPA CompTox
DTXSID10883765
Created by admin on Tue Apr 01 19:50:40 GMT 2025 , Edited by admin on Tue Apr 01 19:50:40 GMT 2025
PRIMARY
ECHA (EC/EINECS)
217-475-7
Created by admin on Tue Apr 01 19:50:40 GMT 2025 , Edited by admin on Tue Apr 01 19:50:40 GMT 2025
PRIMARY
PUBCHEM
74630
Created by admin on Tue Apr 01 19:50:40 GMT 2025 , Edited by admin on Tue Apr 01 19:50:40 GMT 2025
PRIMARY
NSC
91564
Created by admin on Tue Apr 01 19:50:40 GMT 2025 , Edited by admin on Tue Apr 01 19:50:40 GMT 2025
PRIMARY
FDA UNII
VJU3Y8N7ZA
Created by admin on Tue Apr 01 19:50:40 GMT 2025 , Edited by admin on Tue Apr 01 19:50:40 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE