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

Systemtic Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-carbonitrile Openeye Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile CAS Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile IUPAC Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile Traditional Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-succinate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-carbonitrile Formula: C62H71N15O7S MolecularWeight: 1170.38844

Click to see the large picture

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)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N

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)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C#N

InChI

InChI=1S/C20H38O7S.3C14H11N5/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*15-11-14-16-18(12-7-3-1-4-8-12)19(17-14)13-9-5-2-6-10-13/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);3*1-10H,(H,16,17)