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Details

Stereochemistry ACHIRAL
Molecular Formula C17H19N2S.C7H5O2
Molecular Weight 404.525
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THIOFLAVIN T BENZOATE

SMILES

[O-]C(=O)C1=CC=CC=C1.CN(C)C2=CC=C(C=C2)C3=[N+](C)C4=C(S3)C=C(C)C=C4

InChI

InChIKey=YLNRZMQISIVORD-UHFFFAOYSA-M
InChI=1S/C17H19N2S.C7H6O2/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;8-7(9)6-4-2-1-3-5-6/h5-11H,1-4H3;1-5H,(H,8,9)/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula C7H5O2
Molecular Weight 121.1134
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C17H19N2S
Molecular Weight 283.411
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 19:25:15 GMT 2025
Edited
by admin
on Tue Apr 01 19:25:15 GMT 2025
Record UNII
MF4S7B63J7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THIOFLAVIN T BENZOATE
Common Name English
C.I. PIGMENT YELLOW 18 (FUGITIVE), BENZOIC ACID SALT
Preferred Name English
BASIC YELLOW 1 BENZOATE
Common Name English
PIGMENT YELLOW 18 BENZOATE
Common Name English
BENZOTHIAZOLIUM, 2-(4-(DIMETHYLAMINO)PHENYL)-3,6-DIMETHYL-, BENZOATE (1:1)
Common Name English
BENZOTHIAZOLIUM, 2-(4-(DIMETHYLAMINO)PHENYL)-3,6-DIMETHYL-, BENZOATE
Systematic Name English
Code System Code Type Description
EPA CompTox
DTXSID4071427
Created by admin on Tue Apr 01 19:25:15 GMT 2025 , Edited by admin on Tue Apr 01 19:25:15 GMT 2025
PRIMARY
PUBCHEM
110047
Created by admin on Tue Apr 01 19:25:15 GMT 2025 , Edited by admin on Tue Apr 01 19:25:15 GMT 2025
PRIMARY
FDA UNII
MF4S7B63J7
Created by admin on Tue Apr 01 19:25:15 GMT 2025 , Edited by admin on Tue Apr 01 19:25:15 GMT 2025
PRIMARY
ECHA (EC/EINECS)
269-743-8
Created by admin on Tue Apr 01 19:25:15 GMT 2025 , Edited by admin on Tue Apr 01 19:25:15 GMT 2025
PRIMARY
CAS
68310-89-4
Created by admin on Tue Apr 01 19:25:15 GMT 2025 , Edited by admin on Tue Apr 01 19:25:15 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE