azepan-2-one; ethane-1,2-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane

Systemtic Name: azepan-2-one; ethane-1,2-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Openeye Name: azepan-2-one; ethylene glycol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane CAS Name: 2-azepanone; ethane-1,2-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name: azepan-2-one; ethane-1,2-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane Traditional Name: azepan-2-one; ethylene glycol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Formula: C20H35N3O5 MolecularWeight: 397.509

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1CCC(=O)NCC1.C(CO)O

Isomeric SMILES

CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C.C1CCC(=O)NCC1.C(CO)O

InChI

InChI=1S/C12H18N2O2.C6H11NO.C2H6O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15;8-6-4-2-1-3-5-7-6;3-1-2-4/h10H,4-7H2,1-3H3;1-5H2,(H,7,8);3-4H,1-2H2