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

Details

Stereochemistry MIXED
Molecular Formula C55H71N7O7
Molecular Weight 942.1949
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ISCOTRIZINOL BENZAMIDE TRIESTER

SMILES

CCCCC(CC)COC(=O)C1=CC=C(NC(=O)C2=CC=C(NC3=NC(NC4=CC=C(C=C4)C(=O)OCC(CC)CCCC)=NC(NC5=CC=C(C=C5)C(=O)OCC(CC)CCCC)=N3)C=C2)C=C1

InChI

InChIKey=VSMRWUYOQNPDLS-UHFFFAOYSA-N
InChI=1S/C55H71N7O7/c1-7-13-16-38(10-4)35-67-50(64)42-21-29-45(30-22-42)56-49(63)41-19-27-46(28-20-41)57-53-60-54(58-47-31-23-43(24-32-47)51(65)68-36-39(11-5)17-14-8-2)62-55(61-53)59-48-33-25-44(26-34-48)52(66)69-37-40(12-6)18-15-9-3/h19-34,38-40H,7-18,35-37H2,1-6H3,(H,56,63)(H3,57,58,59,60,61,62)

HIDE SMILES / InChI

Molecular Formula C55H71N7O7
Molecular Weight 942.1949
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 18:33:44 UTC 2023
Edited
by admin
on Sat Dec 16 18:33:44 UTC 2023
Record UNII
942KXB7ZER
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ISCOTRIZINOL BENZAMIDE TRIESTER
Common Name English
ISCOTRIZINOL RELATED COMPOUND I [USP IMPURITY]
Common Name English
ISCOTRIZINOL RELATED COMPOUND I [USP-RS]
Common Name English
BIS(2-ETHYLHEXYL) 4,4'-((6-((4-((4-(((2-ETHYLHEXYL)OXY)CARBONYL)PHENYL)CARBAMOYL)PHENYL)AMINO)-1,3,5-TRIAZINE-2,4-DIYL)BIS(AZANEDIYL))DIBENZOATE
Systematic Name English
ISCOTRIZINOL BENZAMIDE TRIESTER ANALOG [USP IMPURITY]
Common Name English
Code System Code Type Description
CAS
2174063-30-8
Created by admin on Sat Dec 16 18:33:44 UTC 2023 , Edited by admin on Sat Dec 16 18:33:44 UTC 2023
PRIMARY
PUBCHEM
134214855
Created by admin on Sat Dec 16 18:33:44 UTC 2023 , Edited by admin on Sat Dec 16 18:33:44 UTC 2023
PRIMARY
FDA UNII
942KXB7ZER
Created by admin on Sat Dec 16 18:33:44 UTC 2023 , Edited by admin on Sat Dec 16 18:33:44 UTC 2023
PRIMARY
RS_ITEM_NUM
1193447
Created by admin on Sat Dec 16 18:33:44 UTC 2023 , Edited by admin on Sat Dec 16 18:33:44 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> IMPURITY