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

Systemtic Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone Openeye Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]methanone CAS Name: [3-(1-azepanylsulfonyl)phenyl]-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]methanone IUPAC Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone Traditional Name: [3-(azepan-1-ylsulfonyl)phenyl]-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]methanone Formula: C23H31N4O3S+ MolecularWeight: 443.58224

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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=NC=C4

Isomeric SMILES

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

InChI

InChI=1S/C23H30N4O3S/c28-23(26-16-14-25(15-17-26)19-20-8-10-24-11-9-20)21-6-5-7-22(18-21)31(29,30)27-12-3-1-2-4-13-27/h5-11,18H,1-4,12-17,19H2/p+1