2-[5-(4-chlorophenyl)-2-(4-nitrophenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium-3-yl]-1,3-benzothiazole; 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate

Systemtic Name: 2-[5-(4-chlorophenyl)-2-(4-nitrophenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium-3-yl]-1,3-benzothiazole; 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate Openeye Name: 2-[5-(4-chlorophenyl)-2-(4-nitrophenyl)-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole; 2,2-diethyl-3-hexyl-3-sulfonato-butanedioate CAS Name: 2-[5-(4-chlorophenyl)-2-(4-nitrophenyl)-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole; 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate IUPAC Name: 2-[5-(4-chlorophenyl)-2-(4-nitrophenyl)-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole; 2,2-diethyl-3-hexyl-3-sulfonatobutanedioate Traditional Name: 2-[5-(4-chlorophenyl)-2-(4-nitrophenyl)-1,3-dihydrotetrazol-3-ium-3-yl]-1,3-benzothiazole; 2,2-diethyl-3-hexyl-3-sulfonato-succinate Formula: C74H65Cl3N18O13S4 MolecularWeight: 1649.0397

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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=C2C(=C1)N=C(S2)[NH+]3N=C(NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl.C1=CC=C2C(=C1)N=C(S2)[NH+]3N=C(NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl.C1=CC=C2C(=C1)N=C(S2)[NH+]3N=C(NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl

Isomeric SMILES

CCCCCCC(C(=O)[O-])(C(CC)(CC)C(=O)[O-])S(=O)(=O)[O-].C1=CC=C2C(=C1)N=C(S2)[NH+]3N=C(NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl.C1=CC=C2C(=C1)N=C(S2)[NH+]3N=C(NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl.C1=CC=C2C(=C1)N=C(S2)[NH+]3N=C(NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=C(C=C5)Cl

InChI

InChI=1S/3C20H13ClN6O2S.C14H26O7S/c3*21-14-7-5-13(6-8-14)19-23-25(15-9-11-16(12-10-15)27(28)29)26(24-19)20-22-17-3-1-2-4-18(17)30-20;1-4-7-8-9-10-14(12(17)18,22(19,20)21)13(5-2,6-3)11(15)16/h3*1-12H,(H,23,24);4-10H2,1-3H3,(H,15,16)(H,17,18)(H,19,20,21)