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

Systemtic Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 2,3-diphenyl-5-thiophen-2-yl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 2,3-diphenyl-5-(2-thienyl)-1,3-dihydrotetrazol-3-ium CAS Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 2,3-diphenyl-5-thiophen-2-yl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 2,3-diphenyl-5-thiophen-2-yl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-succinate; 2,3-diphenyl-5-(2-thienyl)-1,3-dihydrotetrazol-3-ium Formula: C71H80N12O7S4 MolecularWeight: 1341.7311

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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-].C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4

Isomeric SMILES

CCCCC(CC)CC(C(=O)[O-])C(CC(CC)CCCC)(C(=O)[O-])S(=O)(=O)[O-].C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4

InChI

InChI=1S/C20H38O7S.3C17H14N4S/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*1-3-8-14(9-4-1)20-18-17(16-12-7-13-22-16)19-21(20)15-10-5-2-6-11-15/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);3*1-13H,(H,18,19)