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

Systemtic Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 2,3-diphenyl-5-thiophen-2-yl-1,3-dihydro-1,2,3,4-tetrazol-3-ium Openeye Name: 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate; 2,3-diphenyl-5-(2-thienyl)-1,3-dihydrotetrazol-3-ium CAS Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 2,3-diphenyl-5-thiophen-2-yl-1,3-dihydrotetrazol-3-ium IUPAC Name: 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate; 2,3-diphenyl-5-thiophen-2-yl-1,3-dihydrotetrazol-3-ium Traditional Name: 2,2-diethyl-3-hexyl-3-sulfonato-succinate; 2,3-diphenyl-5-(2-thienyl)-1,3-dihydrotetrazol-3-ium Formula: C65H68N12O7S4 MolecularWeight: 1257.57162

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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=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4

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=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4.C1=CC=C(C=C1)[NH+]2N=C(NN2C3=CC=CC=C3)C4=CC=CS4

InChI

InChI=1S/3C17H14N4S.C14H26O7S/c3*1-3-8-14(9-4-1)20-18-17(16-12-7-13-22-16)19-21(20)15-10-5-2-6-11-15;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-13H,(H,18,19);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)