4-[3-(4-methanoyl-1-phenyl-pyrazol-3-yl)pyridin-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[3-(4-methanoyl-1-phenyl-pyrazol-3-yl)pyridin-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[3-(4-formyl-1-phenyl-pyrazol-3-yl)pyridin-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[3-(4-formyl-1-phenyl-3-pyrazolyl)-1-pyridin-1-iumyl]-1-butanesulfonate IUPAC Name: 4-[3-(4-formyl-1-phenylpyrazol-3-yl)pyridin-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[3-(4-formyl-1-phenyl-pyrazol-3-yl)pyridin-1-ium-1-yl]butane-1-sulfonate Formula: C19H19N3O4S MolecularWeight: 385.43686

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)N2C=C(C(=N2)C3=C[N+](=CC=C3)CCCCS(=O)(=O)[O-])C=O

Isomeric SMILES

C1=CC=C(C=C1)N2C=C(C(=N2)C3=C[N+](=CC=C3)CCCCS(=O)(=O)[O-])C=O

InChI

InChI=1S/C19H19N3O4S/c23-15-17-14-22(18-8-2-1-3-9-18)20-19(17)16-7-6-11-21(13-16)10-4-5-12-27(24,25)26/h1-3,6-9,11,13-15H,4-5,10,12H2