6-[[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]carbamoyl]pyridazin-3-olate

Systemtic Name: 6-[[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]carbamoyl]pyridazin-3-olate Openeye Name: 6-[[(3S)-1-[(4-isobutylphenyl)methyl]piperidin-1-ium-3-yl]carbamoyl]pyridazin-3-olate CAS Name: 6-[[[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]-3-piperidin-1-iumyl]amino]-oxomethyl]-3-pyridazinolate IUPAC Name: 6-[[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-1-ium-3-yl]carbamoyl]pyridazin-3-olate Traditional Name: 6-[[(3S)-1-(4-isobutylbenzyl)piperidin-1-ium-3-yl]carbamoyl]pyridazin-3-olate Formula: C21H28N4O2 MolecularWeight: 368.47262

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C[NH+]2CCCC(C2)NC(=O)C3=NN=C(C=C3)[O-]

Isomeric SMILES

CC(C)CC1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)NC(=O)C3=NN=C(C=C3)[O-]

InChI

InChI=1S/C21H28N4O2/c1-15(2)12-16-5-7-17(8-6-16)13-25-11-3-4-18(14-25)22-21(27)19-9-10-20(26)24-23-19/h5-10,15,18H,3-4,11-14H2,1-2H3,(H,22,27)(H,24,26)/t18-/m0/s1