4-(5-methyl-3-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-2-yl)phenol sulfate

Systemtic Name: 4-(5-methyl-3-phenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-2-yl)phenol sulfate Openeye Name: 4-(5-methyl-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl)phenol sulfate CAS Name: 4-(5-methyl-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl)phenol sulfate IUPAC Name: 4-(5-methyl-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl)phenol sulfate Traditional Name: 4-(5-methyl-3-phenyl-1,3-dihydrotetrazol-3-ium-2-yl)phenol sulfate Formula: C28H30N8O6S MolecularWeight: 606.6528

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Descriptors Computed from Structure

Canonical SMILES:

CC1=N[NH+](N(N1)C2=CC=C(C=C2)O)C3=CC=CC=C3.CC1=N[NH+](N(N1)C2=CC=C(C=C2)O)C3=CC=CC=C3.[O-]S(=O)(=O)[O-]

Isomeric SMILES

CC1=N[NH+](N(N1)C2=CC=C(C=C2)O)C3=CC=CC=C3.CC1=N[NH+](N(N1)C2=CC=C(C=C2)O)C3=CC=CC=C3.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C14H14N4O.H2O4S/c2*1-11-15-17(12-5-3-2-4-6-12)18(16-11)13-7-9-14(19)10-8-13;1-5(2,3)4/h2*2-10,19H,1H3,(H,15,16);(H2,1,2,3,4)