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

Systemtic Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 4-(2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-yl)benzenecarbonitrile Openeye Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)benzonitrile CAS Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)benzonitrile IUPAC Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)benzonitrile Traditional Name: 2,2-diethyl-3-hexyl-3-sulfonato-succinate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)benzonitrile Formula: C74H71N15O7S MolecularWeight: 1314.51684

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

Isomeric SMILES

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)[O-])S(=O)(=O)[O-].C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=C(C=C4)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=C(C=C4)C#N.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=C(C=C4)C#N

InChI

InChI=1S/3C20H15N5.C14H26O7S/c3*21-15-16-11-13-17(14-12-16)20-22-24(18-7-3-1-4-8-18)25(23-20)19-9-5-2-6-10-19;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-14H,(H,22,23);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)