1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; 2-methylbenzene-1,4-diamine; oxepan-2-one

Systemtic Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; 2-methylbenzene-1,4-diamine; oxepan-2-one Openeye Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; 2-methylbenzene-1,4-diamine; oxepan-2-one CAS Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; 2-methylbenzene-1,4-diamine; 2-oxepanone IUPAC Name: 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; 2-methylbenzene-1,4-diamine; oxepan-2-one Traditional Name: (4-amino-2-methyl-phenyl)amine; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one Formula: C28H42N4O4 MolecularWeight: 498.65748

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N)N.C1CCC(=O)OCC1.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O

Isomeric SMILES

CC1=C(C=CC(=C1)N)N.C1CCC(=O)OCC1.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O

InChI

InChI=1S/C15H22N2O2.C7H10N2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-5-4-6(8)2-3-7(5)9;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;2-4H,8-9H2,1H3;1-5H2