butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene; hexanedioic acid

Systemtic Name: butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene; hexanedioic acid Openeye Name: adipic acid; butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene CAS Name: butane-1,4-diol; 1,3-diisocyanato-2-methylbenzene; 2,4-diisocyanato-1-methylbenzene; hexanedioic acid IUPAC Name: butane-1,4-diol; 1,3-diisocyanato-2-methylbenzene; 2,4-diisocyanato-1-methylbenzene; hexanedioic acid Traditional Name: adipic acid; butane-1,4-diol; 1,3-diisocyanato-2-methyl-benzene; 2,4-diisocyanato-1-methyl-benzene Formula: C28H32N4O10 MolecularWeight: 584.57448

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

Isomeric SMILES

CC1=C(C=C(C=C1)N=C=O)N=C=O.CC1=C(C=CC=C1N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

InChI

InChI=1S/2C9H6N2O2.C6H10O4.C4H10O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-7-8(10-5-12)3-2-4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h2*2-4H,1H3;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2