1-[(2-methylphenyl)methyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium

Systemtic Name: 1-[(2-methylphenyl)methyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium Openeye Name: 1-(o-tolylmethyl)-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium CAS Name: 1-[(2-methylphenyl)methyl]-4-[5-(1-pyrrolidinylsulfonyl)-2-pyridin-1-iumyl]piperazin-1-ium IUPAC Name: 1-[(2-methylphenyl)methyl]-4-(5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-yl)piperazin-1-ium Traditional Name: 1-(2-methylbenzyl)-4-(5-pyrrolidinosulfonylpyridin-1-ium-2-yl)piperazin-1-ium Formula: C21H30N4O2S+2 MolecularWeight: 402.5535

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=[NH+]C=C(C=C3)S(=O)(=O)N4CCCC4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)C3=[NH+]C=C(C=C3)S(=O)(=O)N4CCCC4

InChI

InChI=1S/C21H28N4O2S/c1-18-6-2-3-7-19(18)17-23-12-14-24(15-13-23)21-9-8-20(16-22-21)28(26,27)25-10-4-5-11-25/h2-3,6-9,16H,4-5,10-15,17H2,1H3/p+2