[4-[2-(5-azanyl-1,3-dimethyl-1,2,4-triazol-4-ium-4-yl)ethanoyl]phenyl] naphthalene-2-sulfonate

Systemtic Name: [4-[2-(5-azanyl-1,3-dimethyl-1,2,4-triazol-4-ium-4-yl)ethanoyl]phenyl] naphthalene-2-sulfonate Openeye Name: [4-[2-(5-amino-1,3-dimethyl-1,2,4-triazol-4-ium-4-yl)acetyl]phenyl] naphthalene-2-sulfonate CAS Name: 2-naphthalenesulfonic acid [4-[2-(5-amino-1,3-dimethyl-1,2,4-triazol-4-ium-4-yl)-1-oxoethyl]phenyl] ester IUPAC Name: [4-[2-(5-amino-1,3-dimethyl-1,2,4-triazol-4-ium-4-yl)acetyl]phenyl] naphthalene-2-sulfonate Traditional Name: naphthalene-2-sulfonic acid [4-[2-(5-amino-1,3-dimethyl-1,2,4-triazol-4-ium-4-yl)acetyl]phenyl] ester Formula: C22H21N4O4S+ MolecularWeight: 437.49154

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=[N+]1CC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC4=CC=CC=C4C=C3)N)C

Isomeric SMILES

CC1=NN(C(=[N+]1CC(=O)C2=CC=C(C=C2)OS(=O)(=O)C3=CC4=CC=CC=C4C=C3)N)C

InChI

InChI=1S/C22H20N4O4S/c1-15-24-25(2)22(23)26(15)14-21(27)17-7-10-19(11-8-17)30-31(28,29)20-12-9-16-5-3-4-6-18(16)13-20/h3-13,23H,14H2,1-2H3/p+1