(3S)-2-(phenylmethyl)-1,2-diazinan-1-ium-3-carboxylate

Systemtic Name: (3S)-2-(phenylmethyl)-1,2-diazinan-1-ium-3-carboxylate Openeye Name: (3S)-2-benzylhexahydropyridazin-1-ium-3-carboxylate CAS Name: (3S)-2-(phenylmethyl)-3-diazinan-1-iumcarboxylate IUPAC Name: (3S)-2-benzyldiazinan-1-ium-3-carboxylate Traditional Name: (3S)-2-benzylhexahydropyridazin-1-ium-3-carboxylate Formula: C12H16N2O2 MolecularWeight: 220.26764

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N([NH2+]C1)CC2=CC=CC=C2)C(=O)[O-]

Isomeric SMILES

C1C[C@H](N([NH2+]C1)CC2=CC=CC=C2)C(=O)[O-]

InChI

InChI=1S/C12H16N2O2/c15-12(16)11-7-4-8-13-14(11)9-10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2,(H,15,16)/t11-/m0/s1