1H-AZEPINE-1-CARBOXAMIDE, HEXAHYDRO-2-OXO-N-[3,3,5-TRIMETHYL-5-[[TETRAHYDRO-3,5-BIS[(5-ISOCYANATO-1,3,3-TRIMETHYLCYCLOHEXYL)METHYL]-2,4,6-TRIOXO-1,3,5-TRIAZIN-1(2H)-YL]METHYL]CYCLOHEXYL]-

/static/temp/default.svg Search structure
Keyword(s): Food Contact Chemicals
Molecule Category Free-form

Structure

InChI Key CNJPXTNLTQOBJY-UHFFFAOYSA-N
Smiles CC1(CC(CC(C1)(C)CN2C(=O)N(C(=O)N(C2=O)CC3(CC(CC(C3)(C)C)N=C=O)C)CC4(CC(CC(C4)(C)C)N=C=O)C)NC(=O)N5CCCCCC5=O)C
InChI
InChI=1S/C42H65N7O7/c1-37(2)15-29(43-27-50)18-40(7,21-37)24-47-34(54)48(25-41(8)19-30(44-28-51)16-38(3,4)22-41)36(56)49(35(47)55)26-42(9)20-31(17-39(5,6)23-42)45-33(53)46-14-12-10-11-13-32(46)52/h29-31H,10-26H2,1-9H3,(H,45,53)

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H65N7O7
Molecular Weight 779.49
AlogP 5.91
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 177.76
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 1262431-48-0
NORMAN SUSDAT
PubChem 72942007
CONTENTS