(2-methyl-5-piperidin-1-ylsulfonyl-phenyl)-(4-phenethylpiperazin-4-ium-1-yl)methanone

Systemtic Name: (2-methyl-5-piperidin-1-ylsulfonyl-phenyl)-(4-phenethylpiperazin-4-ium-1-yl)methanone Openeye Name: [2-methyl-5-(1-piperidylsulfonyl)phenyl]-(4-phenethylpiperazin-4-ium-1-yl)methanone CAS Name: [2-methyl-5-(1-piperidinylsulfonyl)phenyl]-(4-phenethyl-1-piperazin-4-iumyl)methanone IUPAC Name: (2-methyl-5-piperidin-1-ylsulfonylphenyl)-(4-phenethylpiperazin-4-ium-1-yl)methanone Traditional Name: (2-methyl-5-piperidinosulfonyl-phenyl)-(4-phenethylpiperazin-4-ium-1-yl)methanone Formula: C25H34N3O3S+ MolecularWeight: 456.62076

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)N3CC[NH+](CC3)CCC4=CC=CC=C4

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCCCC2)C(=O)N3CC[NH+](CC3)CCC4=CC=CC=C4

InChI

InChI=1S/C25H33N3O3S/c1-21-10-11-23(32(30,31)28-13-6-3-7-14-28)20-24(21)25(29)27-18-16-26(17-19-27)15-12-22-8-4-2-5-9-22/h2,4-5,8-11,20H,3,6-7,12-19H2,1H3/p+1