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

Systemtic Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-butanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium CAS Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,3-bis(2-ethylhexyl)-2-sulfonatobutanedioate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,3-bis(2-ethylhexyl)-2-sulfonato-succinate; 2,3-diphenyl-1,3-dihydrotetrazol-3-ium Formula: C59H74N12O7S MolecularWeight: 1095.36006

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=CNN2C3=CC=CC=C3.C1=CC=C(C=C1)[NH+]2N=CNN2C3=CC=CC=C3.C1=CC=C(C=C1)[NH+]2N=CNN2C3=CC=CC=C3

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=CNN2C3=CC=CC=C3.C1=CC=C(C=C1)[NH+]2N=CNN2C3=CC=CC=C3.C1=CC=C(C=C1)[NH+]2N=CNN2C3=CC=CC=C3

InChI

InChI=1S/C20H38O7S.3C13H12N4/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*1-3-7-12(8-4-1)16-14-11-15-17(16)13-9-5-2-6-10-13/h15-17H,5-14H2,1-4H3,(H,21,22)(H,23,24)(H,25,26,27);3*1-11H,(H,14,15)