(Z)-(2-azanylethylamino)-[6-methyl-3,4-bis(oxidanylidene)pyran-2-ylidene]methanolate; gadolinium(3+)

Systemtic Name: (Z)-(2-azanylethylamino)-[6-methyl-3,4-bis(oxidanylidene)pyran-2-ylidene]methanolate; gadolinium(3+) Openeye Name: (Z)-(2-aminoethylamino)-(6-methyl-3,4-dioxo-pyran-2-ylidene)methanolate; gadolinium(3+) CAS Name: (Z)-(2-aminoethylamino)-(6-methyl-3,4-dioxo-2-pyranylidene)methanolate; gadolinium(3+) IUPAC Name: (Z)-(2-aminoethylamino)-(6-methyl-3,4-dioxopyran-2-ylidene)methanolate; gadolinium(3+) Traditional Name: (Z)-(2-aminoethylamino)-(3,4-diketo-6-methyl-pyran-2-ylidene)methanolate; gadolinium(3+) Formula: C27H33GdN6O12 MolecularWeight: 790.83392

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=O)C(=O)C(=C(NCCN)[O-])O1.CC1=CC(=O)C(=O)C(=C(NCCN)[O-])O1.CC1=CC(=O)C(=O)C(=C(NCCN)[O-])O1.[Gd+3]

Isomeric SMILES

CC1=CC(=O)C(=O)/C(=C(/[O-])\NCCN)/O1.CC1=CC(=O)C(=O)/C(=C(/[O-])\NCCN)/O1.CC1=CC(=O)C(=O)/C(=C(/[O-])\NCCN)/O1.[Gd+3]

InChI

InChI=1S/3C9H12N2O4.Gd/c3*1-5-4-6(12)7(13)8(15-5)9(14)11-3-2-10;/h3*4,11,14H,2-3,10H2,1H3;/q;;;+3/p-3/b3*9-8-;