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

Systemtic Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one Openeye Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one CAS Name: (E)-3-[4-(1-azepanylsulfonyl)phenyl]-1-[4-(4-pyridin-1-iumyl)-1-piperazinyl]-2-propen-1-one IUPAC Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)prop-2-en-1-one Traditional Name: (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-pyridin-1-ium-4-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=[NH+]C=C4

Isomeric SMILES

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

InChI

InChI=1S/C24H30N4O3S/c29-24(27-19-17-26(18-20-27)22-11-13-25-14-12-22)10-7-21-5-8-23(9-6-21)32(30,31)28-15-3-1-2-4-16-28/h5-14H,1-4,15-20H2/p+1/b10-7+