2-(3-carboxypentan-3-yl)-2-sulfo-octanoate; ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-carboxylate

Systemtic Name: 2-(3-carboxypentan-3-yl)-2-sulfo-octanoate; ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-carboxylate Openeye Name: 2-(1-carboxy-1-ethyl-propyl)-2-sulfo-octanoate; ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylate CAS Name: 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylic acid ethyl ester; 2-(3-carboxypentan-3-yl)-2-sulfooctanoate IUPAC Name: 2-(3-carboxypentan-3-yl)-2-sulfooctanoate; ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylate Traditional Name: 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylic acid ethyl ester; 2-(1-carboxy-1-ethyl-propyl)-2-sulfo-caprylate Formula: C30H40N6O13S MolecularWeight: 724.736

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)O)S(=O)(=O)O.CCOC(=O)C1=N[NH+](N(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC(=C3)[N+](=O)[O-]

Isomeric SMILES

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)O)S(=O)(=O)O.CCOC(=O)C1=N[NH+](N(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC(=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H14N6O6.C14H26O7S/c1-2-28-16(23)15-17-19(11-5-3-7-13(9-11)21(24)25)20(18-15)12-6-4-8-14(10-12)22(26)27;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3-10H,2H2,1H3,(H,17,18);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)