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

Systemtic Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone Openeye Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone CAS Name: [5-(1-azepanylsulfonyl)-2-methoxyphenyl]-[4-(2-pyridin-1-iumyl)-1-piperazinyl]methanone IUPAC Name: [5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-(4-pyridin-1-ium-2-ylpiperazin-1-yl)methanone Traditional Name: [5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-(4-pyridin-1-ium-2-ylpiperazino)methanone Formula: C23H31N4O4S+ MolecularWeight: 459.58164

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C23H30N4O4S/c1-31-21-10-9-19(32(29,30)27-12-6-2-3-7-13-27)18-20(21)23(28)26-16-14-25(15-17-26)22-8-4-5-11-24-22/h4-5,8-11,18H,2-3,6-7,12-17H2,1H3/p+1