butane-1,4-diol; ethane-1,2-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene

Systemtic Name: butane-1,4-diol; ethane-1,2-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene Openeye Name: adipic acid; butane-1,4-diol; ethylene glycol; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene CAS Name: butane-1,4-diol; ethane-1,2-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene IUPAC Name: butane-1,4-diol; ethane-1,2-diol; hexanedioic acid; 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene Traditional Name: adipic acid; butane-1,4-diol; ethylene glycol; 1-isocyanato-4-(4-isocyanatobenzyl)benzene Formula: C27H36N2O10 MolecularWeight: 548.58214

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO.C(CO)O

Isomeric SMILES

C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO.C(CO)O

InChI

InChI=1S/C15H10N2O2.C6H10O4.C4H10O2.C2H6O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6;3-1-2-4/h1-8H,9H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2;3-4H,1-2H2