[3-(azepan-1-ylsulfonyl)phenyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [3-(azepan-1-ylsulfonyl)phenyl]-(4-benzylpiperazin-4-ium-1-yl)methanone CAS Name: [3-(1-azepanylsulfonyl)phenyl]-[4-(phenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [3-(azepan-1-ylsulfonyl)phenyl]-(4-benzylpiperazin-4-ium-1-yl)methanone Traditional Name: [3-(azepan-1-ylsulfonyl)phenyl]-(4-benzylpiperazin-4-ium-1-yl)methanone Formula: C24H32N3O3S+ MolecularWeight: 442.59418

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C24H31N3O3S/c28-24(26-17-15-25(16-18-26)20-21-9-4-3-5-10-21)22-11-8-12-23(19-22)31(29,30)27-13-6-1-2-7-14-27/h3-5,8-12,19H,1-2,6-7,13-18,20H2/p+1