2-[2-oxidanylidene-2-[(3S)-3-(phenylcarbonyl)piperidin-1-yl]ethyl]-5-piperazin-4-ium-1-yl-pyridazin-3-one

Systemtic Name: 2-[2-oxidanylidene-2-[(3S)-3-(phenylcarbonyl)piperidin-1-yl]ethyl]-5-piperazin-4-ium-1-yl-pyridazin-3-one Openeye Name: 2-[2-[(3S)-3-benzoyl-1-piperidyl]-2-oxo-ethyl]-5-piperazin-4-ium-1-yl-pyridazin-3-one CAS Name: 2-[2-[(3S)-3-benzoyl-1-piperidinyl]-2-oxoethyl]-5-(1-piperazin-4-iumyl)-3-pyridazinone IUPAC Name: 2-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-5-piperazin-4-ium-1-ylpyridazin-3-one Traditional Name: 2-[2-[(3S)-3-benzoylpiperidino]-2-keto-ethyl]-5-piperazin-4-ium-1-yl-pyridazin-3-one Formula: C22H28N5O3+ MolecularWeight: 410.48942

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(=O)CN2C(=O)C=C(C=N2)N3CC[NH2+]CC3)C(=O)C4=CC=CC=C4

Isomeric SMILES

C1C[C@@H](CN(C1)C(=O)CN2C(=O)C=C(C=N2)N3CC[NH2+]CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H27N5O3/c28-20-13-19(25-11-8-23-9-12-25)14-24-27(20)16-21(29)26-10-4-7-18(15-26)22(30)17-5-2-1-3-6-17/h1-3,5-6,13-14,18,23H,4,7-12,15-16H2/p+1/t18-/m0/s1