3-(aminomethyl)-3,5,5-trimethyl-cyclohexan-1-amine; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one

Systemtic Name: 3-(aminomethyl)-3,5,5-trimethyl-cyclohexan-1-amine; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one Openeye Name: 3-(aminomethyl)-3,5,5-trimethyl-cyclohexanamine; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one CAS Name: 3-(aminomethyl)-3,5,5-trimethyl-1-cyclohexanamine; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; 2-oxepanone IUPAC Name: 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one Traditional Name: [3-(aminomethyl)-3,5,5-trimethyl-cyclohexyl]amine; 1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane; oxepan-2-one Formula: C31H54N4O4 MolecularWeight: 546.78486

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H22N2O2.C10H22N2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-9(2)4-8(12)5-10(3,6-9)7-11;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;8H,4-7,11-12H2,1-3H3;1-5H2