[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone

Systemtic Name: [4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone Openeye Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-[1-(4-isopropylphenyl)sulfonyl-4-piperidyl]methanone CAS Name: [4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]-[1-(4-propan-2-ylphenyl)sulfonyl-4-piperidinyl]methanone IUPAC Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-[1-(4-propan-2-ylphenyl)sulfonylpiperidin-4-yl]methanone Traditional Name: (4-benzyl-1,4-diazepan-4-ium-1-yl)-(1-p-cumenylsulfonyl-4-piperidyl)methanone Formula: C27H38N3O3S+ MolecularWeight: 484.67392

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)N3CCC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C27H37N3O3S/c1-22(2)24-9-11-26(12-10-24)34(32,33)30-17-13-25(14-18-30)27(31)29-16-6-15-28(19-20-29)21-23-7-4-3-5-8-23/h3-5,7-12,22,25H,6,13-21H2,1-2H3/p+1