ethyl 5-cyano-2-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-6-sulfanylidene-pyridine-3-carboxylate

Systemtic Name: ethyl 5-cyano-2-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-6-sulfanylidene-pyridine-3-carboxylate Openeye Name: ethyl 5-cyano-2-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-6-thioxo-pyridine-3-carboxylate CAS Name: 5-cyano-2-methyl-1-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-6-sulfanylidene-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 5-cyano-2-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-6-sulfanylidenepyridine-3-carboxylate Traditional Name: 5-cyano-2-methyl-1-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-6-thioxo-nicotinic acid ethyl ester Formula: C20H25N5O2S+2 MolecularWeight: 399.5098

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(N(C(=S)C(=C1)C#N)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C

Isomeric SMILES

CCOC(=O)C1=C(N(C(=S)C(=C1)C#N)C[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C

InChI

InChI=1S/C20H23N5O2S/c1-3-27-20(26)17-12-16(13-21)19(28)25(15(17)2)14-23-8-10-24(11-9-23)18-6-4-5-7-22-18/h4-7,12H,3,8-11,14H2,1-2H3/p+2