(2S)-2-(azepan-1-ium-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanoate

Systemtic Name: (2S)-2-(azepan-1-ium-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanoate Openeye Name: (2S)-2-(azepan-1-ium-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetate CAS Name: (2S)-2-(1-azepan-1-iumyl)-2-(1,3,5-trimethyl-4-pyrazolyl)acetate IUPAC Name: (2S)-2-(azepan-1-ium-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetate Traditional Name: (2S)-2-(azepan-1-ium-1-yl)-2-(1,3,5-trimethylpyrazol-4-yl)acetate Formula: C14H23N3O2 MolecularWeight: 265.35132

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NN1C)C)C(C(=O)[O-])[NH+]2CCCCCC2

Isomeric SMILES

CC1=C(C(=NN1C)C)[C@@H](C(=O)[O-])[NH+]2CCCCCC2

InChI

InChI=1S/C14H23N3O2/c1-10-12(11(2)16(3)15-10)13(14(18)19)17-8-6-4-5-7-9-17/h13H,4-9H2,1-3H3,(H,18,19)/t13-/m0/s1