2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 5-hexyl-2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium

Systemtic Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 5-hexyl-2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 5-hexyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium CAS Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 5-hexyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 5-hexyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-succinate; 5-hexyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium Formula: C77H110N12O7S MolecularWeight: 1347.8385

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCCCC(CC)CC(C(=O)[O-])C(CC(CC)CCCC)(C(=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCCCCCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCCCC(CC)CC(C(=O)[O-])C(CC(CC)CCCC)(C(=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C20H38O7S.3C19H24N4/c1-5-9-11-15(7-3)13-17(18(21)22)20(19(23)24,28(25,26)27)14-16(8-4)12-10-6-2;3*1-2-3-4-11-16-19-20-22(17-12-7-5-8-13-17)23(21-19)18-14-9-6-10-15-18/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);3*5-10,12-15H,2-4,11,16H2,1H3,(H,20,21)