2,6-bis(4-methylphenyl)benzoate; cobalt(2+); N,N-dimethyl-5-piperazin-1-ylsulfonyl-naphthalen-1-amine

Systemtic Name: 2,6-bis(4-methylphenyl)benzoate; cobalt(2+); N,N-dimethyl-5-piperazin-1-ylsulfonyl-naphthalen-1-amine Openeye Name: dicobaltous; 2,6-bis(p-tolyl)benzoate; N,N-dimethyl-5-piperazin-1-ylsulfonyl-naphthalen-1-amine CAS Name: 2,6-bis(4-methylphenyl)benzoate; cobalt(2+); N,N-dimethyl-5-(1-piperazinylsulfonyl)-1-naphthalenamine IUPAC Name: 2,6-bis(4-methylphenyl)benzoate; cobalt(2+); N,N-dimethyl-5-piperazin-1-ylsulfonylnaphthalen-1-amine Traditional Name: dicobaltous; 2,6-bis(p-tolyl)benzoate; dimethyl-(5-piperazinosulfonyl-1-naphthyl)amine Formula: C116H110Co2N6O12S2 MolecularWeight: 1962.144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCNCC3.CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCNCC3.[Co+2].[Co+2]

Isomeric SMILES

CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CC1=CC=C(C=C1)C2=C(C(=CC=C2)C3=CC=C(C=C3)C)C(=O)[O-].CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCNCC3.CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)N3CCNCC3.[Co+2].[Co+2]

InChI

InChI=1S/4C21H18O2.2C16H21N3O2S.2Co/c4*1-14-6-10-16(11-7-14)18-4-3-5-19(20(18)21(22)23)17-12-8-15(2)9-13-17;2*1-18(2)15-7-3-6-14-13(15)5-4-8-16(14)22(20,21)19-11-9-17-10-12-19;;/h4*3-13H,1-2H3,(H,22,23);2*3-8,17H,9-12H2,1-2H3;;/q;;;;;;2*+2/p-4