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

Systemtic Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 2-(2,3-diphenyl-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-yl)quinoline Openeye Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 2-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)quinoline CAS Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 2-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)quinoline IUPAC Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 2-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)quinoline Traditional Name: 2,2-diethyl-3-hexyl-3-sulfonato-succinate; 2-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)quinoline Formula: C80H77N15O7S MolecularWeight: 1392.62868

Click to see the large picture

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=NC5=CC=CC=C5C=C4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=NC5=CC=CC=C5C=C4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=NC5=CC=CC=C5C=C4

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=NC5=CC=CC=C5C=C4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=NC5=CC=CC=C5C=C4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=NC5=CC=CC=C5C=C4

InChI

InChI=1S/3C22H17N5.C14H26O7S/c3*1-3-10-18(11-4-1)26-24-22(25-27(26)19-12-5-2-6-13-19)21-16-15-17-9-7-8-14-20(17)23-21;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-16H,(H,24,25);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)