[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C24H30N5O5+ MolecularWeight: 468.5255

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4)[N+](=O)[O-]

InChI

InChI=1S/C24H29N5O5/c1-18-5-4-10-28(16-18)20-8-7-19(15-21(20)29(32)33)24(31)34-17-23(30)27-13-11-26(12-14-27)22-6-2-3-9-25-22/h2-3,6-9,15,18H,4-5,10-14,16-17H2,1H3/p+1/t18-/m0/s1