(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one

Systemtic Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one Openeye Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-1-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-2-propen-1-one IUPAC Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)prop-2-en-1-one Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-2-ylpiperazino)prop-2-en-1-one Formula: C24H31N4O3S+ MolecularWeight: 455.59294

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C=CC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)/C=C/C(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C24H30N4O3S/c29-24(27-19-17-26(18-20-27)23-7-3-4-14-25-23)13-10-21-8-11-22(12-9-21)32(30,31)28-15-5-1-2-6-16-28/h3-4,7-14H,1-2,5-6,15-20H2/p+1/b13-10+