[4-(azepan-1-yl)-3-nitro-phenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone

Systemtic Name: [4-(azepan-1-yl)-3-nitro-phenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone Openeye Name: [4-(azepan-1-yl)-3-nitro-phenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone CAS Name: [4-(1-azepanyl)-3-nitrophenyl]-[4-(4-pyridin-1-iumyl)-1-piperazinyl]methanone IUPAC Name: [4-(azepan-1-yl)-3-nitrophenyl]-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone Traditional Name: [4-(azepan-1-yl)-3-nitro-phenyl]-(4-pyridin-1-ium-4-ylpiperazino)methanone Formula: C22H28N5O3+ MolecularWeight: 410.48942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H27N5O3/c28-22(26-15-13-24(14-16-26)19-7-9-23-10-8-19)18-5-6-20(21(17-18)27(29)30)25-11-3-1-2-4-12-25/h5-10,17H,1-4,11-16H2/p+1