2-(azepan-1-ium-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone

Systemtic Name: 2-(azepan-1-ium-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone Openeye Name: 2-(azepan-1-ium-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone CAS Name: 2-(1-azepan-1-iumyl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-3-pyrrolyl]ethanone IUPAC Name: 2-(azepan-1-ium-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone Traditional Name: 2-(azepan-1-ium-1-yl)-1-[1-(3,4-dimethylphenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone Formula: C22H31N2O+ MolecularWeight: 339.49434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N2C(=CC(=C2C)C(=O)C[NH+]3CCCCCC3)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)N2C(=CC(=C2C)C(=O)C[NH+]3CCCCCC3)C)C

InChI

InChI=1S/C22H30N2O/c1-16-9-10-20(13-17(16)2)24-18(3)14-21(19(24)4)22(25)15-23-11-7-5-6-8-12-23/h9-10,13-14H,5-8,11-12,15H2,1-4H3/p+1