calcium 2,5-bis(5-nitrooxypentanoyloxy)benzenesulfonate

Systemtic Name: calcium 2,5-bis(5-nitrooxypentanoyloxy)benzenesulfonate Openeye Name: calcium 2,5-bis(5-nitrooxypentanoyloxy)benzenesulfonate CAS Name: calcium 2,5-bis(5-nitrooxy-1-oxopentoxy)benzenesulfonate IUPAC Name: calcium 2,5-bis(5-nitrooxypentanoyloxy)benzenesulfonate Traditional Name: calcium 2,5-bis(5-nitrooxypentanoyloxy)besylate Formula: C32H38CaN4O26S2 MolecularWeight: 998.86332

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1OC(=O)CCCCO[N+](=O)[O-])S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].C1=CC(=C(C=C1OC(=O)CCCCO[N+](=O)[O-])S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].[Ca+2]

Isomeric SMILES

C1=CC(=C(C=C1OC(=O)CCCCO[N+](=O)[O-])S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].C1=CC(=C(C=C1OC(=O)CCCCO[N+](=O)[O-])S(=O)(=O)[O-])OC(=O)CCCCO[N+](=O)[O-].[Ca+2]

InChI

InChI=1S/2C16H20N2O13S.Ca/c2*19-15(5-1-3-9-28-17(21)22)30-12-7-8-13(14(11-12)32(25,26)27)31-16(20)6-2-4-10-29-18(23)24;/h2*7-8,11H,1-6,9-10H2,(H,25,26,27);/q;;+2/p-2