diazanium; disodium; 3-carboxy-5-sulfonato-benzoate; hexane-1,6-diamine

Systemtic Name: diazanium; disodium; 3-carboxy-5-sulfonato-benzoate; hexane-1,6-diamine Openeye Name: diammonium; disodium; 3-carboxy-5-sulfonato-benzoate; hexane-1,6-diamine CAS Name: diammonium; disodium; 3-carboxy-5-sulfonatobenzoate; hexane-1,6-diamine IUPAC Name: diazanium; disodium; 3-carboxy-5-sulfonatobenzoate; hexane-1,6-diamine Traditional Name: diammonium; disodium; 6-aminohexylamine; 3-carboxy-5-sulfonato-benzoate Formula: C22H32N4Na2O14S2 MolecularWeight: 686.61742

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1C(=O)O)S(=O)(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1C(=O)O)S(=O)(=O)[O-])C(=O)[O-].C(CCCN)CCN.[NH4+].[NH4+].[Na+].[Na+]

Isomeric SMILES

C1=C(C=C(C=C1C(=O)O)S(=O)(=O)[O-])C(=O)[O-].C1=C(C=C(C=C1C(=O)O)S(=O)(=O)[O-])C(=O)[O-].C(CCCN)CCN.[NH4+].[NH4+].[Na+].[Na+]

InChI

InChI=1S/2C8H6O7S.C6H16N2.2H3N.2Na/c2*9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;7-5-3-1-2-4-6-8;;;;/h2*1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-8H2;2*1H3;;/q;;;;;2*+1/p-2