5-(3,4-dimethoxyphenyl)-2-[(2-piperazine-1,4-diium-1-ylethylamino)methylidene]cyclohexane-1,3-dione

Systemtic Name: 5-(3,4-dimethoxyphenyl)-2-[(2-piperazine-1,4-diium-1-ylethylamino)methylidene]cyclohexane-1,3-dione Openeye Name: 5-(3,4-dimethoxyphenyl)-2-[(2-piperazine-1,4-diium-1-ylethylamino)methylene]cyclohexane-1,3-dione CAS Name: 5-(3,4-dimethoxyphenyl)-2-[[2-(1-piperazine-1,4-diiumyl)ethylamino]methylidene]cyclohexane-1,3-dione IUPAC Name: 5-(3,4-dimethoxyphenyl)-2-[(2-piperazine-1,4-diium-1-ylethylamino)methylidene]cyclohexane-1,3-dione Traditional Name: 5-(3,4-dimethoxyphenyl)-2-[(2-piperazine-1,4-diium-1-ylethylamino)methylene]cyclohexane-1,3-quinone Formula: C21H31N3O4+2 MolecularWeight: 389.48854

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2CC(=O)C(=CNCC[NH+]3CC[NH2+]CC3)C(=O)C2)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2CC(=O)C(=CNCC[NH+]3CC[NH2+]CC3)C(=O)C2)OC

InChI

InChI=1S/C21H29N3O4/c1-27-20-4-3-15(13-21(20)28-2)16-11-18(25)17(19(26)12-16)14-23-7-10-24-8-5-22-6-9-24/h3-4,13-14,16,22-23H,5-12H2,1-2H3/p+2