2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 2,3,5-triphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium

Systemtic Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 2,3,5-triphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium CAS Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,2-diethyl-3-hexyl-3-sulfonato-succinate; 2,3,5-triphenyl-1,3-dihydrotetrazol-3-ium Formula: C71H74N12O7S MolecularWeight: 1239.48846

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)[O-])S(=O)(=O)[O-].C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4

Isomeric SMILES

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)[O-])S(=O)(=O)[O-].C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=N[NH+](N(N2)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/3C19H16N4.C14H26O7S/c3*1-4-10-16(11-5-1)19-20-22(17-12-6-2-7-13-17)23(21-19)18-14-8-3-9-15-18;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-15H,(H,20,21);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)