[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone

Systemtic Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-[4-(phenylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-(4-benzylpiperazin-4-ium-1-yl)methanone CAS Name: [5-(1-azepanylsulfonyl)-2-methoxyphenyl]-[4-(phenylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-benzylpiperazin-4-ium-1-yl)methanone Traditional Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-(4-benzylpiperazin-4-ium-1-yl)methanone Formula: C25H34N3O4S+ MolecularWeight: 472.62016

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C25H33N3O4S/c1-32-24-12-11-22(33(30,31)28-13-7-2-3-8-14-28)19-23(24)25(29)27-17-15-26(16-18-27)20-21-9-5-4-6-10-21/h4-6,9-12,19H,2-3,7-8,13-18,20H2,1H3/p+1