N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxidanylidene-6-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1H-pyridine-3-carboxamide

Systemtic Name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxidanylidene-6-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1H-pyridine-3-carboxamide Openeye Name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-6-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1H-pyridine-3-carboxamide CAS Name: N-[2-(3,5-dimethyl-1-pyrazolyl)ethyl]-2-oxo-6-[[(4S)-4-phenyl-1-azepan-1-iumyl]methyl]-1H-pyridine-3-carboxamide IUPAC Name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-oxo-6-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1H-pyridine-3-carboxamide Traditional Name: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-keto-6-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1H-pyridine-3-carboxamide Formula: C26H34N5O2+ MolecularWeight: 448.58046

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NN1CCNC(=O)C2=CC=C(NC2=O)C[NH+]3CCCC(CC3)C4=CC=CC=C4)C

Isomeric SMILES

CC1=CC(=NN1CCNC(=O)C2=CC=C(NC2=O)C[NH+]3CCC[C@@H](CC3)C4=CC=CC=C4)C

InChI

InChI=1S/C26H33N5O2/c1-19-17-20(2)31(29-19)16-13-27-25(32)24-11-10-23(28-26(24)33)18-30-14-6-9-22(12-15-30)21-7-4-3-5-8-21/h3-5,7-8,10-11,17,22H,6,9,12-16,18H2,1-2H3,(H,27,32)(H,28,33)/p+1/t22-/m0/s1