U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C31H24FN7O10S3
Molecular Weight 769.757
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 2-[2-[6-[[4-(Ethylphenylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid

SMILES

CCN(C1=CC=CC=C1)C2=NC(NC3=CC4=C(C=C3)C(O)=C(\N=N\C5=C(C6=C(C=C5)C(=CC=C6)S(O)(=O)=O)S(O)(=O)=O)C(=C4)S(O)(=O)=O)=NC(F)=N2

InChI

InChIKey=QKYFSRKMWXEBDB-HEFFKOSUSA-N
InChI=1S/C31H24FN7O10S3/c1-2-39(19-7-4-3-5-8-19)31-35-29(32)34-30(36-31)33-18-11-12-20-17(15-18)16-25(51(44,45)46)26(27(20)40)38-37-23-14-13-21-22(28(23)52(47,48)49)9-6-10-24(21)50(41,42)43/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36)/b38-37+

HIDE SMILES / InChI

Molecular Formula C31H24FN7O10S3
Molecular Weight 769.757
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:48:42 GMT 2023
Edited
by admin
on Sat Dec 16 19:48:42 GMT 2023
Record UNII
PAY8HHZ3HM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-[2-[6-[[4-(Ethylphenylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-1,5-naphthalenedisulfonic acid
Systematic Name English
1,5-Naphthalenedisulfonic acid, 2-[[6-[[4-(ethylphenylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-
Systematic Name English
1,5-Naphthalenedisulfonic acid, 2-[2-[6-[[4-(ethylphenylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-
Systematic Name English
Code System Code Type Description
CAS
93778-51-9
Created by admin on Sat Dec 16 19:48:42 GMT 2023 , Edited by admin on Sat Dec 16 19:48:42 GMT 2023
PRIMARY
FDA UNII
PAY8HHZ3HM
Created by admin on Sat Dec 16 19:48:42 GMT 2023 , Edited by admin on Sat Dec 16 19:48:42 GMT 2023
PRIMARY