zinc 2-(5-cyanopentylcarbamoyl)-3,4-bis(5-cyanopentylcarbamoyloxy)-5-oxidanyl-benzoate

Systemtic Name: zinc 2-(5-cyanopentylcarbamoyl)-3,4-bis(5-cyanopentylcarbamoyloxy)-5-oxidanyl-benzoate Openeye Name: zinc 2-(5-cyanopentylcarbamoyl)-3,4-bis(5-cyanopentylcarbamoyloxy)-5-hydroxy-benzoate CAS Name: zinc 3,4-bis[(5-cyanopentylamino)-oxomethoxy]-2-[(5-cyanopentylamino)-oxomethyl]-5-hydroxybenzoate IUPAC Name: zinc 2-(5-cyanopentylcarbamoyl)-3,4-bis(5-cyanopentylcarbamoyloxy)-5-hydroxybenzoate Traditional Name: zinc 2-(5-cyanopentylcarbamoyl)-3,4-bis(5-cyanopentylcarbamoyloxy)-5-hydroxy-benzoate Formula: C56H70N12O16Zn MolecularWeight: 1232.6348

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C(=C(C(=C1O)OC(=O)NCCCCCC#N)OC(=O)NCCCCCC#N)C(=O)NCCCCCC#N)C(=O)[O-].C1=C(C(=C(C(=C1O)OC(=O)NCCCCCC#N)OC(=O)NCCCCCC#N)C(=O)NCCCCCC#N)C(=O)[O-].[Zn+2]

Isomeric SMILES

C1=C(C(=C(C(=C1O)OC(=O)NCCCCCC#N)OC(=O)NCCCCCC#N)C(=O)NCCCCCC#N)C(=O)[O-].C1=C(C(=C(C(=C1O)OC(=O)NCCCCCC#N)OC(=O)NCCCCCC#N)C(=O)NCCCCCC#N)C(=O)[O-].[Zn+2]

InChI

InChI=1S/2C28H36N6O8.Zn/c2*29-13-7-1-4-10-16-32-25(36)22-20(26(37)38)19-21(35)23(41-27(39)33-17-11-5-2-8-14-30)24(22)42-28(40)34-18-12-6-3-9-15-31;/h2*19,35H,1-12,16-18H2,(H,32,36)(H,33,39)(H,34,40)(H,37,38);/q;;+2/p-2