1,5-diazocane-1,5-diium-3,7-diol; 4-methylbenzenesulfonate

Systemtic Name: 1,5-diazocane-1,5-diium-3,7-diol; 4-methylbenzenesulfonate Openeye Name: 1,5-diazocane-1,5-diium-3,7-diol; 4-methylbenzenesulfonate CAS Name: 1,5-diazocane-1,5-diium-3,7-diol; 4-methylbenzenesulfonate IUPAC Name: 1,5-diazocane-1,5-diium-3,7-diol; 4-methylbenzenesulfonate Traditional Name: 1,5-diazocane-1,5-diium-3,7-diol ditosylate Formula: C20H30N2O8S2 MolecularWeight: 490.5908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C(C[NH2+]CC(C[NH2+]1)O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-].C1C(C[NH2+]CC(C[NH2+]1)O)O

InChI

InChI=1S/2C7H8O3S.C6H14N2O2/c2*1-6-2-4-7(5-3-6)11(8,9)10;9-5-1-7-3-6(10)4-8-2-5/h2*2-5H,1H3,(H,8,9,10);5-10H,1-4H2