methyl 3-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxidanylidene-4-phenyl-1,2,4-triazol-4-ium-4-yl]-2,2-dimethyl-propanoate

Systemtic Name: methyl 3-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxidanylidene-4-phenyl-1,2,4-triazol-4-ium-4-yl]-2,2-dimethyl-propanoate Openeye Name: methyl 3-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-4-phenyl-1,2,4-triazol-4-ium-4-yl]-2,2-dimethyl-propanoate CAS Name: 3-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-4-phenyl-1,2,4-triazol-4-ium-4-yl]-2,2-dimethylpropanoic acid methyl ester IUPAC Name: methyl 3-[1-(4-carbamimidoylphenyl)-3-methyl-5-oxo-4-phenyl-1,2,4-triazol-4-ium-4-yl]-2,2-dimethylpropanoate Traditional Name: 3-[1-(4-amidinophenyl)-5-keto-3-methyl-4-phenyl-1,2,4-triazol-4-ium-4-yl]-2,2-dimethyl-propionic acid methyl ester Formula: C22H26N5O3+ MolecularWeight: 408.47354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)[N+]1(CC(C)(C)C(=O)OC)C2=CC=CC=C2)C3=CC=C(C=C3)C(=N)N

Isomeric SMILES

CC1=NN(C(=O)[N+]1(CC(C)(C)C(=O)OC)C2=CC=CC=C2)C3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C22H26N5O3/c1-15-25-26(17-12-10-16(11-13-17)19(23)24)21(29)27(15,18-8-6-5-7-9-18)14-22(2,3)20(28)30-4/h5-13H,14H2,1-4H3,(H3,23,24)/q+1