[1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]methyl-(pyridin-3-ylmethyl)-(thian-4-yl)azanium

Systemtic Name: [1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]methyl-(pyridin-3-ylmethyl)-(thian-4-yl)azanium Openeye Name: [1-(o-tolylmethyl)piperidin-1-ium-4-yl]methyl-(3-pyridylmethyl)-tetrahydrothiopyran-4-yl-ammonium CAS Name: [1-[(2-methylphenyl)methyl]-4-piperidin-1-iumyl]methyl-(3-pyridinylmethyl)-(4-thianyl)ammonium IUPAC Name: [1-[(2-methylphenyl)methyl]piperidin-1-ium-4-yl]methyl-(pyridin-3-ylmethyl)-(thian-4-yl)azanium Traditional Name: [1-(2-methylbenzyl)piperidin-1-ium-4-yl]methyl-(3-pyridylmethyl)-tetrahydrothiopyran-4-yl-ammonium Formula: C25H37N3S+2 MolecularWeight: 411.64638

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCC(CC2)C[NH+](CC3=CN=CC=C3)C4CCSCC4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCC(CC2)C[NH+](CC3=CN=CC=C3)C4CCSCC4

InChI

InChI=1S/C25H35N3S/c1-21-5-2-3-7-24(21)20-27-13-8-22(9-14-27)18-28(25-10-15-29-16-11-25)19-23-6-4-12-26-17-23/h2-7,12,17,22,25H,8-11,13-16,18-20H2,1H3/p+2