1,3,5-tris(2,4-diisocyanato-3-methyl-phenyl)-2-oxidanylidene-1,2,3-triazinan-2-ium-4,6-dione

Systemtic Name: 1,3,5-tris(2,4-diisocyanato-3-methyl-phenyl)-2-oxidanylidene-1,2,3-triazinan-2-ium-4,6-dione Openeye Name: 1,3,5-tris(2,4-diisocyanato-3-methyl-phenyl)-2-oxo-triazinan-2-ium-4,6-dione CAS Name: 1,3,5-tris(2,4-diisocyanato-3-methylphenyl)-2-oxotriazinan-2-ium-4,6-dione IUPAC Name: 1,3,5-tris(2,4-diisocyanato-3-methylphenyl)-2-oxotriazinan-2-ium-4,6-dione Traditional Name: 1,3,5-tris(2,4-diisocyanato-3-methyl-phenyl)-2-keto-triazinan-2-ium-4,6-quinone Formula: C30H16N9O9+ MolecularWeight: 646.50294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1N=C=O)C2C(=O)N([N+](=O)N(C2=O)C3=C(C(=C(C=C3)N=C=O)C)N=C=O)C4=C(C(=C(C=C4)N=C=O)C)N=C=O)N=C=O

Isomeric SMILES

CC1=C(C=CC(=C1N=C=O)C2C(=O)N([N+](=O)N(C2=O)C3=C(C(=C(C=C3)N=C=O)C)N=C=O)C4=C(C(=C(C=C4)N=C=O)C)N=C=O)N=C=O

InChI

InChI=1S/C30H16N9O9/c1-16-20(31-10-40)5-4-19(26(16)34-13-43)25-29(46)37(23-8-6-21(32-11-41)17(2)27(23)35-14-44)39(48)38(30(25)47)24-9-7-22(33-12-42)18(3)28(24)36-15-45/h4-9,25H,1-3H3/q+1