1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one

Systemtic Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one Openeye Name: 1-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-3-[4-(1-piperidylsulfonyl)phenyl]propan-1-one CAS Name: 1-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-3-[4-(1-piperidinylsulfonyl)phenyl]-1-propanone IUPAC Name: 1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one Traditional Name: 1-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]-3-(4-piperidinosulfonylphenyl)propan-1-one Formula: C26H36N3O3S+ MolecularWeight: 470.64734

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C(=O)CCC3=CC=C(C=C3)S(=O)(=O)N4CCCCC4

InChI

InChI=1S/C26H35N3O3S/c1-22-7-3-4-8-24(22)21-27-17-19-28(20-18-27)26(30)14-11-23-9-12-25(13-10-23)33(31,32)29-15-5-2-6-16-29/h3-4,7-10,12-13H,2,5-6,11,14-21H2,1H3/p+1