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Details

Stereochemistry ACHIRAL
Molecular Formula C51H64N8O6
Molecular Weight 885.1039
Optical Activity UNSPECIFIED
Defined Stereocenters 0 / 2
E/Z Centers 0
Charge 0

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

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)NC(C)(C)C)=N3)C=C2)C=C1

InChI

InChIKey=ZTLAFTKMCMPRAD-UHFFFAOYSA-N
InChI=1S/C51H64N8O6/c1-8-12-14-34(10-3)32-64-46(62)38-20-28-40(29-21-38)52-44(60)36-16-24-41(25-17-36)53-48-56-49(54-42-26-18-37(19-27-42)45(61)59-51(5,6)7)58-50(57-48)55-43-30-22-39(23-31-43)47(63)65-33-35(11-4)15-13-9-2/h16-31,34-35H,8-15,32-33H2,1-7H3,(H,52,60)(H,59,61)(H3,53,54,55,56,57,58)

HIDE SMILES / InChI

Molecular Formula C51H64N8O6
Molecular Weight 885.1039
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 0 / 2
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:37:48 UTC 2023
Edited
by admin
on Sat Dec 16 10:37:48 UTC 2023
Record UNII
T67YY12WBC
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-ETHYLHEXYL 4-(4-((4-((4-(TERT-BUTYLCARBAMOYL)PHENYL)AMINO)-6-((4-(((2-ETHYLHEXYL)OXY)CARBONYL)PHENYL)AMINO)-1,3,5-TRIAZIN-2-YL)AMINO)BENZAMIDO)BENZOATE
Systematic Name English
ISCOTRIZINOL RELATED COMPOUND G [USP IMPURITY]
Common Name English
ISCOTRIZINOL RELATED COMPOUND G [USP-RS]
Common Name English
ISCOTRIZINOL BENZAMIDE ANALOG [USP IMPURITY]
Common Name English
Code System Code Type Description
FDA UNII
T67YY12WBC
Created by admin on Sat Dec 16 10:37:49 UTC 2023 , Edited by admin on Sat Dec 16 10:37:49 UTC 2023
PRIMARY
PUBCHEM
134217399
Created by admin on Sat Dec 16 10:37:49 UTC 2023 , Edited by admin on Sat Dec 16 10:37:49 UTC 2023
PRIMARY
CAS
2174063-29-5
Created by admin on Sat Dec 16 10:37:49 UTC 2023 , Edited by admin on Sat Dec 16 10:37:49 UTC 2023
NON-SPECIFIC STEREOCHEMISTRY
RS_ITEM_NUM
1193425
Created by admin on Sat Dec 16 10:37:49 UTC 2023 , Edited by admin on Sat Dec 16 10:37:49 UTC 2023
PRIMARY
Related Record Type Details
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