3-(2-azanylethylamino)-2-methyl-4-[1-(2-methyl-2-sulfanyl-propyl)-4-phenyl-piperidin-1-ium-1-yl]butane-2-thiol

Systemtic Name: 3-(2-azanylethylamino)-2-methyl-4-[1-(2-methyl-2-sulfanyl-propyl)-4-phenyl-piperidin-1-ium-1-yl]butane-2-thiol Openeye Name: 3-(2-aminoethylamino)-2-methyl-4-[1-(2-methyl-2-sulfanyl-propyl)-4-phenyl-piperidin-1-ium-1-yl]butane-2-thiol CAS Name: 3-(2-aminoethylamino)-4-[1-(2-mercapto-2-methylpropyl)-4-phenyl-1-piperidin-1-iumyl]-2-methyl-2-butanethiol IUPAC Name: 3-(2-aminoethylamino)-2-methyl-4-[1-(2-methyl-2-sulfanylpropyl)-4-phenylpiperidin-1-ium-1-yl]butane-2-thiol Traditional Name: 3-(2-aminoethylamino)-4-[1-(2-mercapto-2-methyl-propyl)-4-phenyl-piperidin-1-ium-1-yl]-2-methyl-butane-2-thiol Formula: C22H40N3S2+ MolecularWeight: 410.7031

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C[N+]1(CCC(CC1)C2=CC=CC=C2)CC(C(C)(C)S)NCCN)S

Isomeric SMILES

CC(C)(C[N+]1(CCC(CC1)C2=CC=CC=C2)CC(C(C)(C)S)NCCN)S

InChI

InChI=1S/C22H39N3S2/c1-21(2,26)17-25(16-20(22(3,4)27)24-13-12-23)14-10-19(11-15-25)18-8-6-5-7-9-18/h5-9,19-20,24H,10-17,23H2,1-4H3,(H-,26,27)/p+1