1-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1-piperidin-1-ylpiperidin-1-ium-1-yl)propan-1-one dihydrochloride

Systemtic Name: 1-[3-nitro-4,5-bis(oxidanyl)phenyl]-2-(1-piperidin-1-ylpiperidin-1-ium-1-yl)propan-1-one dihydrochloride Openeye Name: 1-(3,4-dihydroxy-5-nitro-phenyl)-2-[1-(1-piperidyl)piperidin-1-ium-1-yl]propan-1-one dihydrochloride CAS Name: 1-(3,4-dihydroxy-5-nitrophenyl)-2-[1-(1-piperidinyl)-1-piperidin-1-iumyl]-1-propanone dihydrochloride IUPAC Name: 1-(3,4-dihydroxy-5-nitrophenyl)-2-(1-piperidin-1-ylpiperidin-1-ium-1-yl)propan-1-one dihydrochloride Traditional Name: 1-(3,4-dihydroxy-5-nitro-phenyl)-2-(1-piperidinopiperidin-1-ium-1-yl)propan-1-one dihydrochloride Formula: C19H30Cl2N3O5+ MolecularWeight: 451.3646

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])[N+]2(CCCCC2)N3CCCCC3.Cl.Cl

Isomeric SMILES

CC(C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])[N+]2(CCCCC2)N3CCCCC3.Cl.Cl

InChI

InChI=1S/C19H27N3O5.2ClH/c1-14(18(24)15-12-16(21(26)27)19(25)17(23)13-15)22(10-6-3-7-11-22)20-8-4-2-5-9-20;;/h12-14H,2-11H2,1H3,(H-,23,24,25);2*1H/p+1