methyl 5-[(5-cyano-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanylmethyl]furan-2-carboxylate

Systemtic Name: methyl 5-[(5-cyano-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanylmethyl]furan-2-carboxylate Openeye Name: methyl 5-[(5-cyano-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanylmethyl]furan-2-carboxylate CAS Name: 5-[[[5-cyano-3,3-dimethyl-8-(1-piperazin-4-iumyl)-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl]thio]methyl]-2-furancarboxylic acid methyl ester IUPAC Name: methyl 5-[(5-cyano-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)sulfanylmethyl]furan-2-carboxylate Traditional Name: 5-[[(5-cyano-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-6-yl)thio]methyl]furan-2-carboxylic acid methyl ester Formula: C22H28N4O4S+2 MolecularWeight: 444.54712

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(C(=[NH+]C(=C2CO1)N3CC[NH2+]CC3)SCC4=CC=C(O4)C(=O)OC)C#N)C

Isomeric SMILES

CC1(CC2=C(C(=[NH+]C(=C2CO1)N3CC[NH2+]CC3)SCC4=CC=C(O4)C(=O)OC)C#N)C

InChI

InChI=1S/C22H26N4O4S/c1-22(2)10-15-16(11-23)20(31-13-14-4-5-18(30-14)21(27)28-3)25-19(17(15)12-29-22)26-8-6-24-7-9-26/h4-5,24H,6-10,12-13H2,1-3H3/p+2