1-(3,4-dimethylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione

Systemtic Name: 1-(3,4-dimethylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione Openeye Name: 1-(3,4-dimethylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione CAS Name: 1-(3,4-dimethylphenyl)-4-[4-(4-pyridin-1-iumyl)-1-piperazinyl]butane-1,4-dione IUPAC Name: 1-(3,4-dimethylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazin-1-yl)butane-1,4-dione Traditional Name: 1-(3,4-dimethylphenyl)-4-(4-pyridin-1-ium-4-ylpiperazino)butane-1,4-dione Formula: C21H26N3O2+ MolecularWeight: 352.45004

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)CCC(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)CCC(=O)N2CCN(CC2)C3=CC=[NH+]C=C3)C

InChI

InChI=1S/C21H25N3O2/c1-16-3-4-18(15-17(16)2)20(25)5-6-21(26)24-13-11-23(12-14-24)19-7-9-22-10-8-19/h3-4,7-10,15H,5-6,11-14H2,1-2H3/p+1