2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 1-(2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-yl)ethanone

Systemtic Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 1-(2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-yl)ethanone Openeye Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone CAS Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone IUPAC Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone Traditional Name: 2,2-diethyl-3-hexyl-3-sulfonato-succinate; 1-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)ethanone Formula: C59H68N12O10S MolecularWeight: 1137.31062

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)[O-])S(=O)(=O)[O-].CC(=O)C1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CC(=O)C1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CC(=O)C1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3

Isomeric SMILES

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)[O-])S(=O)(=O)[O-].CC(=O)C1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CC(=O)C1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3.CC(=O)C1=N[NH+](N(N1)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/3C15H14N4O.C14H26O7S/c3*1-12(20)15-16-18(13-8-4-2-5-9-13)19(17-15)14-10-6-3-7-11-14;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*2-11H,1H3,(H,16,17);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)