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

Systemtic Name: azepan-2-one; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Openeye Name: azepan-2-one; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane CAS Name: 2-azepanone; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane IUPAC Name: azepan-2-one; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane Traditional Name: azepan-2-one; 2-ethyl-2-methylol-propane-1,3-diol; 5-isocyanato-1-(isocyanatomethyl)-1,3,3-trimethyl-cyclohexane Formula: C24H43N3O6 MolecularWeight: 469.61472

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C12H18N2O2.C6H11NO.C6H14O3/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;1-2-6(3-7,4-8)5-9/h10H,4-7H2,1-3H3;1-5H2,(H,7,8);7-9H,2-5H2,1H3