2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-(1-methyl-6-oxidanylidene-pyridazin-3-yl)carbonylpiperidin-3-yl]azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-(1-methyl-6-oxidanylidene-pyridazin-3-yl)carbonylpiperidin-3-yl]azanium Openeye Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-(1-methyl-6-oxo-pyridazine-3-carbonyl)-3-piperidyl]ammonium CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-[(1-methyl-6-oxo-3-pyridazinyl)-oxomethyl]-3-piperidinyl]ammonium IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(3S)-1-(1-methyl-6-oxopyridazine-3-carbonyl)piperidin-3-yl]azanium Traditional Name: homoveratryl-[(3S)-1-(6-keto-1-methyl-pyridazine-3-carbonyl)-3-piperidyl]-methyl-ammonium Formula: C22H31N4O4+ MolecularWeight: 415.50594

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C=CC(=N1)C(=O)N2CCCC(C2)[NH+](C)CCC3=CC(=C(C=C3)OC)OC

Isomeric SMILES

CN1C(=O)C=CC(=N1)C(=O)N2CCC[C@@H](C2)[NH+](C)CCC3=CC(=C(C=C3)OC)OC

InChI

InChI=1S/C22H30N4O4/c1-24(13-11-16-7-9-19(29-3)20(14-16)30-4)17-6-5-12-26(15-17)22(28)18-8-10-21(27)25(2)23-18/h7-10,14,17H,5-6,11-13,15H2,1-4H3/p+1/t17-/m0/s1