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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 C17H19N2S
Molecular Weight 283.411
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

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

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 12:33:19 GMT 2023
Edited
by admin
on Sat Dec 16 12:33:19 GMT 2023
Record UNII
MF4S7B63J7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THIOFLAVIN T BENZOATE
Common 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
C.I. PIGMENT YELLOW 18 (FUGITIVE), BENZOIC ACID SALT
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID4071427
Created by admin on Sat Dec 16 12:33:19 GMT 2023 , Edited by admin on Sat Dec 16 12:33:19 GMT 2023
PRIMARY
PUBCHEM
110047
Created by admin on Sat Dec 16 12:33:19 GMT 2023 , Edited by admin on Sat Dec 16 12:33:19 GMT 2023
PRIMARY
FDA UNII
MF4S7B63J7
Created by admin on Sat Dec 16 12:33:19 GMT 2023 , Edited by admin on Sat Dec 16 12:33:19 GMT 2023
PRIMARY
ECHA (EC/EINECS)
269-743-8
Created by admin on Sat Dec 16 12:33:19 GMT 2023 , Edited by admin on Sat Dec 16 12:33:19 GMT 2023
PRIMARY
CAS
68310-89-4
Created by admin on Sat Dec 16 12:33:19 GMT 2023 , Edited by admin on Sat Dec 16 12:33:19 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE