azepan-2-one; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2,2,4-trimethylpentane-1,3-diol

Systemtic Name: azepan-2-one; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2,2,4-trimethylpentane-1,3-diol Openeye Name: azepan-2-one; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2,2,4-trimethylpentane-1,3-diol CAS Name: 2-azepanone; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2,2,4-trimethylpentane-1,3-diol IUPAC Name: azepan-2-one; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene; 2,2,4-trimethylpentane-1,3-diol Traditional Name: azepan-2-one; 1-isocyanato-4-(4-isocyanatobenzyl)benzene; 2,2,4-trimethylpentane-1,3-diol Formula: C29H39N3O5 MolecularWeight: 509.63706

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(C)(C)CO)O.C1CCC(=O)NCC1.C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O

Isomeric SMILES

CC(C)C(C(C)(C)CO)O.C1CCC(=O)NCC1.C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O

InChI

InChI=1S/C15H10N2O2.C8H18O2.C6H11NO/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-6(2)7(10)8(3,4)5-9;8-6-4-2-1-3-5-7-6/h1-8H,9H2;6-7,9-10H,5H2,1-4H3;1-5H2,(H,7,8)