3-azanylidene-2-[4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-yl-pyridazin-1-ium-1-yl]prop-2-enenitrile

Systemtic Name: 3-azanylidene-2-[4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-yl-pyridazin-1-ium-1-yl]prop-2-enenitrile Openeye Name: 3-imino-2-[3-(1-piperidyl)-4-(p-tolylsulfonylmethyl)pyridazin-1-ium-1-yl]prop-2-enenitrile CAS Name: 3-imino-2-[4-[(4-methylphenyl)sulfonylmethyl]-3-(1-piperidinyl)-1-pyridazin-1-iumyl]-2-propenenitrile IUPAC Name: 3-imino-2-[4-[(4-methylphenyl)sulfonylmethyl]-3-piperidin-1-ylpyridazin-1-ium-1-yl]prop-2-enenitrile Traditional Name: 3-imino-2-[3-piperidino-4-(tosylmethyl)pyridazin-1-ium-1-yl]acrylonitrile Formula: C20H22N5O2S+ MolecularWeight: 396.48598

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)CC2=C(N=[N+](C=C2)C(=C=N)C#N)N3CCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)CC2=C(N=[N+](C=C2)C(=C=N)C#N)N3CCCCC3

InChI

InChI=1S/C20H22N5O2S/c1-16-5-7-19(8-6-16)28(26,27)15-17-9-12-25(18(13-21)14-22)23-20(17)24-10-3-2-4-11-24/h5-9,12,21H,2-4,10-11,15H2,1H3/q+1