1,6-diisocyanato-3-(2-isocyanato-1-oxidanyl-ethyl)hexane-2,3,4,5-tetrol; terephthalic acid

Systemtic Name: 1,6-diisocyanato-3-(2-isocyanato-1-oxidanyl-ethyl)hexane-2,3,4,5-tetrol; terephthalic acid Openeye Name: 3-(1-hydroxy-2-isocyanato-ethyl)-1,6-diisocyanato-hexane-2,3,4,5-tetrol; terephthalic acid CAS Name: 3-(1-hydroxy-2-isocyanatoethyl)-1,6-diisocyanatohexane-2,3,4,5-tetrol; terephthalic acid IUPAC Name: 3-(1-hydroxy-2-isocyanatoethyl)-1,6-diisocyanatohexane-2,3,4,5-tetrol; terephthalic acid Traditional Name: 3-(1-hydroxy-2-isocyanato-ethyl)-1,6-diisocyanato-hexane-2,3,4,5-tetrol; terephthalic acid Formula: C19H21N3O12 MolecularWeight: 483.38294

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C(=O)O)C(=O)O.C(C(C(C(C(CN=C=O)O)(C(CN=C=O)O)O)O)O)N=C=O

Isomeric SMILES

C1=CC(=CC=C1C(=O)O)C(=O)O.C(C(C(C(C(CN=C=O)O)(C(CN=C=O)O)O)O)O)N=C=O

InChI

InChI=1S/C11H15N3O8.C8H6O4/c15-4-12-1-7(18)10(21)11(22,8(19)2-13-5-16)9(20)3-14-6-17;9-7(10)5-1-2-6(4-3-5)8(11)12/h7-10,18-22H,1-3H2;1-4H,(H,9,10)(H,11,12)