1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-[4-(4-fluorophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanone

Systemtic Name: 1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-[4-(4-fluorophenyl)carbonyl-1,4-diazepan-1-ium-1-yl]ethanone Openeye Name: 1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-ium-1-yl]ethanone CAS Name: 1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[4-[(4-fluorophenyl)-oxomethyl]-1,4-diazepan-1-ium-1-yl]ethanone IUPAC Name: 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-ium-1-yl]ethanone Traditional Name: 1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-ium-1-yl]ethanone Formula: C23H29FN3O2+ MolecularWeight: 398.493663

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)C[NH+]2CCCN(CC2)C(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)C[NH+]2CCCN(CC2)C(=O)C3=CC=C(C=C3)F

InChI

InChI=1S/C23H28FN3O2/c1-4-10-27-17(2)15-21(18(27)3)22(28)16-25-11-5-12-26(14-13-25)23(29)19-6-8-20(24)9-7-19/h4,6-9,15H,1,5,10-14,16H2,2-3H3/p+1