4-[3-[2-(azepan-1-ium-1-yl)ethanoyl]-2,5-dimethyl-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-pyrazol-3-one

Systemtic Name: 4-[3-[2-(azepan-1-ium-1-yl)ethanoyl]-2,5-dimethyl-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-pyrazol-3-one Openeye Name: 4-[3-[2-(azepan-1-ium-1-yl)acetyl]-2,5-dimethyl-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-pyrazol-3-one CAS Name: 4-[3-[2-(1-azepan-1-iumyl)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]-1,5-dimethyl-2-phenyl-3-pyrazolone IUPAC Name: 4-[3-[2-(azepan-1-ium-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one Traditional Name: 4-[3-[2-(azepan-1-ium-1-yl)acetyl]-2,5-dimethyl-pyrrol-1-yl]-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one Formula: C25H33N4O2+ MolecularWeight: 421.55512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C)C(=O)C[NH+]4CCCCCC4

Isomeric SMILES

CC1=CC(=C(N1C2=C(N(N(C2=O)C3=CC=CC=C3)C)C)C)C(=O)C[NH+]4CCCCCC4

InChI

InChI=1S/C25H32N4O2/c1-18-16-22(23(30)17-27-14-10-5-6-11-15-27)19(2)28(18)24-20(3)26(4)29(25(24)31)21-12-8-7-9-13-21/h7-9,12-13,16H,5-6,10-11,14-15,17H2,1-4H3/p+1