1-(2,5-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione

Systemtic Name: 1-(2,5-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Openeye Name: 1-(2,5-dimethylphenyl)-4-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione CAS Name: 1-(2,5-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)-1-piperazin-4-iumyl]butane-1,4-dione IUPAC Name: 1-(2,5-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Traditional Name: 1-(2,5-dimethylphenyl)-4-[4-(4-pyridylmethyl)piperazin-4-ium-1-yl]butane-1,4-dione Formula: C22H28N3O2+ MolecularWeight: 366.47662

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

Isomeric SMILES

CC1=CC(=C(C=C1)C)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC=NC=C3

InChI

InChI=1S/C22H27N3O2/c1-17-3-4-18(2)20(15-17)21(26)5-6-22(27)25-13-11-24(12-14-25)16-19-7-9-23-10-8-19/h3-4,7-10,15H,5-6,11-14,16H2,1-2H3/p+1