methyl benzoate; rhodium(3+); 3,4,5,6-tetrahydro-2H-azepin-7-olate

Systemtic Name: methyl benzoate; rhodium(3+); 3,4,5,6-tetrahydro-2H-azepin-7-olate Openeye Name: methyl benzoate; rhodium(3+); 3,4,5,6-tetrahydro-2H-azepin-7-olate CAS Name: benzoic acid methyl ester; rhodium(3+); 3,4,5,6-tetrahydro-2H-azepin-7-olate IUPAC Name: methyl benzoate; rhodium(3+); 3,4,5,6-tetrahydro-2H-azepin-7-olate Traditional Name: benzoic acid methyl ester; rhodium(3+); 3,4,5,6-tetrahydro-2H-azepin-7-olate Formula: C40H54N4O8Rh2 MolecularWeight: 924.68976

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=[C-]C=C1.COC(=O)C1=CC=[C-]C=C1.C1CCC(=NCC1)[O-].C1CCC(=NCC1)[O-].C1CCC(=NCC1)[O-].C1CCC(=NCC1)[O-].[Rh+3].[Rh+3]

Isomeric SMILES

COC(=O)C1=CC=[C-]C=C1.COC(=O)C1=CC=[C-]C=C1.C1CCC(=NCC1)[O-].C1CCC(=NCC1)[O-].C1CCC(=NCC1)[O-].C1CCC(=NCC1)[O-].[Rh+3].[Rh+3]

InChI

InChI=1S/2C8H7O2.4C6H11NO.2Rh/c2*1-10-8(9)7-5-3-2-4-6-7;4*8-6-4-2-1-3-5-7-6;;/h2*3-6H,1H3;4*1-5H2,(H,7,8);;/q2*-1;;;;;2*+3/p-4