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Details

Stereochemistry RACEMIC
Molecular Formula C29H37ClN6O3
Molecular Weight 553.095
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 2-ETHYLHEXYL 4-((4-((4-(TERT-BUTYLCARBAMOYL)PHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)BENZOATE

SMILES

CCCCC(CC)COC(=O)C1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(=O)NC(C)(C)C)=NC(Cl)=N2)C=C1

InChI

InChIKey=KRTLKTWRYIQMBS-UHFFFAOYSA-N
InChI=1S/C29H37ClN6O3/c1-6-8-9-19(7-2)18-39-25(38)21-12-16-23(17-13-21)32-28-34-26(30)33-27(35-28)31-22-14-10-20(11-15-22)24(37)36-29(3,4)5/h10-17,19H,6-9,18H2,1-5H3,(H,36,37)(H2,31,32,33,34,35)

HIDE SMILES / InChI

Molecular Formula C29H37ClN6O3
Molecular Weight 553.095
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:37:46 UTC 2023
Edited
by admin
on Sat Dec 16 10:37:46 UTC 2023
Record UNII
XH84S0V14I
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-ETHYLHEXYL 4-((4-((4-(TERT-BUTYLCARBAMOYL)PHENYL)AMINO)-6-CHLORO-1,3,5-TRIAZIN-2-YL)AMINO)BENZOATE
Systematic Name English
ISCOTRIZINOL RELATED COMPOUND C [USP-RS]
Common Name English
ISCOTRIZINOL RELATED COMPOUND C [USP IMPURITY]
Common Name English
ISCOTRIZINOL CHLORODIARYL ANALOG [USP IMPURITY]
Common Name English
BENZOIC ACID, 4-((4-CHLORO-6-((4-(((1,1-DIMETHYLETHYL)AMINO)CARBONYL)PHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)-, 2-ETHYLHEXYL ESTER
Systematic Name English
Code System Code Type Description
RS_ITEM_NUM
1193389
Created by admin on Sat Dec 16 10:37:46 UTC 2023 , Edited by admin on Sat Dec 16 10:37:46 UTC 2023
PRIMARY
FDA UNII
XH84S0V14I
Created by admin on Sat Dec 16 10:37:46 UTC 2023 , Edited by admin on Sat Dec 16 10:37:46 UTC 2023
PRIMARY
CAS
2176430-10-5
Created by admin on Sat Dec 16 10:37:46 UTC 2023 , Edited by admin on Sat Dec 16 10:37:46 UTC 2023
PRIMARY
PUBCHEM
134204942
Created by admin on Sat Dec 16 10:37:46 UTC 2023 , Edited by admin on Sat Dec 16 10:37:46 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY