magnesium; 3,7-dimethylpurine-2,6-dione; (Z)-octadec-9-enoate

Systemtic Name: magnesium; 3,7-dimethylpurine-2,6-dione; (Z)-octadec-9-enoate Openeye Name: magnesium; 3,7-dimethylpurine-2,6-dione; (Z)-octadec-9-enoate CAS Name: magnesium; 3,7-dimethylpurine-2,6-dione; (Z)-9-octadecenoate IUPAC Name: magnesium; 3,7-dimethylpurine-2,6-dione; (Z)-octadec-9-enoate Traditional Name: magnesium; (Z)-octadec-9-enoate; theobromine Formula: C25H41MgN4O4+ MolecularWeight: 485.92244

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)[O-].CN1C=NC2=C1C(=O)NC(=O)N2C.[Mg+2]

Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CN1C=NC2=C1C(=O)NC(=O)N2C.[Mg+2]

InChI

InChI=1S/C18H34O2.C7H8N4O2.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;/h9-10H,2-8,11-17H2,1H3,(H,19,20);3H,1-2H3,(H,9,12,13);/q;;+2/p-1/b10-9-;;