1H-AZEPINE-1-CARBOXAMIDE, N,N',N''-[(2,4,6-TRIOXO-1,3,5-TRIAZINE-1,3,5(2H,4H,6H)-TRIYL)TRIS(METHYL-3,1-PHENYLENE)]TRIS[HEXAHYDRO-2-OXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0071413

Structure

InChI Key SQUJXPIMSYXOJD-UHFFFAOYSA-N
Smiles Cc1c(cccc1NC(=O)N1CCCCCC1=O)n1c(=O)n(c(=O)n(c1=O)c1c(C)c(NC(=O)N2CCCCCC2=O)ccc1)c1c(C)c(NC(=O)N2CCCCCC2=O)ccc1
InChI
InChI=1S/C45H51N9O9/c1-28-31(46-40(58)49-25-10-4-7-22-37(49)55)16-13-19-34(28)52-43(61)53(35-20-14-17-32(29(35)2)47-41(59)50-26-11-5-8-23-38(50)56)45(63)54(44(52)62)36-21-15-18-33(30(36)3)48-42(60)51-27-12-6-9-24-39(51)57/h13-21H,4-12,22-27H2,1-3H3,(H,46,58)(H,47,59)(H,48,60)

Physicochemical Descriptors

Property Name Value
Molecular Formula C45H51N9O9
Molecular Weight 861.38
AlogP 5.91
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 224.7
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 68310-49-6
NORMAN SUSDAT
PubChem 6455848
ChemSpider 4958093.0
CONTENTS