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

Systemtic Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 5-ethyl-2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 5-ethyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium CAS Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 5-ethyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 5-ethyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-succinate; 5-ethyl-2,3-diphenyl-1,3-dihydrotetrazol-3-ium Formula: C65H86N12O7S MolecularWeight: 1179.51954

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CC(C(=O)[O-])C(CC(CC)CCCC)(C(=O)[O-])S(=O)(=O)[O-].CCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CCCCC(CC)CC(C(=O)[O-])C(CC(CC)CCCC)(C(=O)[O-])S(=O)(=O)[O-].CCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CCC1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C20H38O7S.3C15H16N4/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*1-2-15-16-18(13-9-5-3-6-10-13)19(17-15)14-11-7-4-8-12-14/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);3*3-12H,2H2,1H3,(H,16,17)