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

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)pyridine Openeye Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)pyridine CAS Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)pyridine IUPAC Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)pyridine Traditional Name: 2,2-diethyl-3-hexyl-3-sulfonato-succinate; 4-(2,3-diphenyl-1,3-dihydrotetrazol-3-ium-5-yl)pyridine Formula: C68H71N15O7S MolecularWeight: 1242.45264

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

InChI

InChI=1S/3C18H15N5.C14H26O7S/c3*1-3-7-16(8-4-1)22-20-18(15-11-13-19-14-12-15)21-23(22)17-9-5-2-6-10-17;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,20,21);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)