6-[(2-chlorophenyl)methylsulfanyl]-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile

Systemtic Name: 6-[(2-chlorophenyl)methylsulfanyl]-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile Openeye Name: 6-[(2-chlorophenyl)methylsulfanyl]-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile CAS Name: 6-[(2-chlorophenyl)methylthio]-3,3-dimethyl-8-(1-piperazin-4-iumyl)-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile IUPAC Name: 6-[(2-chlorophenyl)methylsulfanyl]-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile Traditional Name: 6-[(2-chlorobenzyl)thio]-3,3-dimethyl-8-piperazin-4-ium-1-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile Formula: C22H27ClN4OS+2 MolecularWeight: 430.99398

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC2=C(C(=[NH+]C(=C2CO1)N3CC[NH2+]CC3)SCC4=CC=CC=C4Cl)C#N)C

Isomeric SMILES

CC1(CC2=C(C(=[NH+]C(=C2CO1)N3CC[NH2+]CC3)SCC4=CC=CC=C4Cl)C#N)C

InChI

InChI=1S/C22H25ClN4OS/c1-22(2)11-16-17(12-24)21(29-14-15-5-3-4-6-19(15)23)26-20(18(16)13-28-22)27-9-7-25-8-10-27/h3-6,25H,7-11,13-14H2,1-2H3/p+2