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

Systemtic Name: 3-[3-(4-methanoyl-1-phenyl-pyrazol-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[3-(4-formyl-1-phenyl-pyrazol-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[3-(4-formyl-1-phenyl-3-pyrazolyl)-1-pyridin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[3-(4-formyl-1-phenylpyrazol-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[3-(4-formyl-1-phenyl-pyrazol-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate Formula: C18H17N3O4S MolecularWeight: 371.41028

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H17N3O4S/c22-14-16-13-21(17-7-2-1-3-8-17)19-18(16)15-6-4-9-20(12-15)10-5-11-26(23,24)25/h1-4,6-9,12-14H,5,10-11H2