sodium; 3-carboxy-5-sulfo-benzoate; hexane-1,6-diamine

Systemtic Name: sodium; 3-carboxy-5-sulfo-benzoate; hexane-1,6-diamine Openeye Name: sodium; 3-carboxy-5-sulfo-benzoate; hexane-1,6-diamine CAS Name: sodium; 3-carboxy-5-sulfobenzoate; hexane-1,6-diamine IUPAC Name: sodium; 3-carboxy-5-sulfobenzoate; hexane-1,6-diamine Traditional Name: sodium; 6-aminohexylamine; 3-carboxy-5-sulfo-benzoate Formula: C14H21N2NaO7S MolecularWeight: 384.38051

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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-].C(CCCN)CCN.[Na+]

Isomeric SMILES

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

InChI

InChI=1S/C8H6O7S.C6H16N2.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;7-5-3-1-2-4-6-8;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);1-8H2;/q;;+1/p-1