potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate

C168H145Cl6F42KN25NaO18S6+2 — CID 159628929

IUPACpotassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate
SMILESCCCn1c(/C=C/C=C2/N(C)c3cc(C(F)(F)F)c(Cl)cc3N2CC)[n+](C)c2ccc(C(F)(F)F)cc21.CCN1/C(=C\C=C\c2n(C#CSOO[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CC(F)(F)F)c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(CC(F)(F)F)c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(CCCC#N)c3cc(C(F)(F)F)ccc3[n+]2C)N(C#CSOO[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(Cc3ccccc3)c3cc(C(F)(F)F)ccc3[n+]2C)N(C#CSOO[O-])c2cc(C(F)(F)F)c(Cl)cc21.CN1/C(=C\C=C\c2n(CCCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.[K+].[Na+]
InChIInChI=1S/C31H23ClF6N4O3S.C29H31ClF6N4O6S2.C28H26ClF9N4O3S.C28H22ClF6N5O3S.C26H18ClF9N4O3S.C26H26ClF6N4.K.Na/c1-3-40-27-18-23(32)22(31(36,37)38)17-26(27)41(14-15-46-45-44-43)29(40)11-7-10-28-39(2)24-13-12-21(30(33,34)35)16-25(24)42(28)19-20-8-5-4-6-9-20;1-37-22-11-10-19(28(31,32)33)16-24(22)39(12-3-5-14-47(41,42)43)26(37)8-7-9-27-38(2)23-18-21(30)20(29(34,35)36)17-25(23)40(27)13-4-6-15-48(44,45)46;1-3-40-23-15-19(29)18(28(36,37)38)14-22(23)41(11-4-5-12-46(43,44)45)25(40)8-6-7-24-39(2)20-10-9-17(27(33,34)35)13-21(20)42(24)16-26(30,31)32;1-3-38-24-17-20(29)19(28(33,34)35)16-23(24)40(13-14-44-43-42-41)26(38)8-6-7-25-37(2)21-10-9-18(27(30,31)32)15-22(21)39(25)12-5-4-11-36;1-3-38-21-13-17(27)16(26(34,35)36)12-20(21)40(14-24(28,29)30)23(38)6-4-5-22-37(2)18-8-7-15(25(31,32)33)11-19(18)39(22)9-10-44-43-42-41;1-5-12-37-21-13-16(25(28,29)30)10-11-19(21)34(3)24(37)9-7-8-23-35(4)20-14-17(26(31,32)33)18(27)15-22(20)36(23)6-2;;/h4-13,16-18H,3,19H2,1-2H3;7-11,16-18H,3-6,12-15H2,1-2H3,(H-,41,42,43,44,45,46);6-10,13-15H,3-5,11-12,16H2,1-2H3;6-10,15-17H,3-5,12H2,1-2H3;4-8,11-13H,3,14H2,1-2H3;7-11,13-15H,5-6,12H2,1-4H3;;/q;;;;;3*+1/p-1
InChIKeyMAOKPNPXTYTBKQ-UHFFFAOYSA-M
MW4067.29 g/mol
LogP34.48
Rot. Bonds47

About potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate

potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate (PubChem CID 159628929) has the molecular formula C168H145Cl6F42KN25NaO18S6+2 and a molecular weight of 4067.29 g/mol. Its IUPAC name is potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate.

Molecular Properties

Compound Namepotassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate
PubChem CID159628929
Molecular FormulaC168H145Cl6F42KN25NaO18S6+2
Molecular Weight4067.29 g/mol
Exact Mass4061.65
IUPAC Namepotassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate
SMILESCCCn1c(/C=C/C=C2/N(C)c3cc(C(F)(F)F)c(Cl)cc3N2CC)[n+](C)c2ccc(C(F)(F)F)cc21.CCN1/C(=C\C=C\c2n(C#CSOO[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CC(F)(F)F)c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(CC(F)(F)F)c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(CCCC#N)c3cc(C(F)(F)F)ccc3[n+]2C)N(C#CSOO[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(Cc3ccccc3)c3cc(C(F)(F)F)ccc3[n+]2C)N(C#CSOO[O-])c2cc(C(F)(F)F)c(Cl)cc21.CN1/C(=C\C=C\c2n(CCCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.[K+].[Na+]
InChIInChI=1S/C31H23ClF6N4O3S.C29H31ClF6N4O6S2.C28H26ClF9N4O3S.C28H22ClF6N5O3S.C26H18ClF9N4O3S.C26H26ClF6N4.K.Na/c1-3-40-27-18-23(32)22(31(36,37)38)17-26(27)41(14-15-46-45-44-43)29(40)11-7-10-28-39(2)24-13-12-21(30(33,34)35)16-25(24)42(28)19-20-8-5-4-6-9-20;1-37-22-11-10-19(28(31,32)33)16-24(22)39(12-3-5-14-47(41,42)43)26(37)8-7-9-27-38(2)23-18-21(30)20(29(34,35)36)17-25(23)40(27)13-4-6-15-48(44,45)46;1-3-40-23-15-19(29)18(28(36,37)38)14-22(23)41(11-4-5-12-46(43,44)45)25(40)8-6-7-24-39(2)20-10-9-17(27(33,34)35)13-21(20)42(24)16-26(30,31)32;1-3-38-24-17-20(29)19(28(33,34)35)16-23(24)40(13-14-44-43-42-41)26(38)8-6-7-25-37(2)21-10-9-18(27(30,31)32)15-22(21)39(25)12-5-4-11-36;1-3-38-21-13-17(27)16(26(34,35)36)12-20(21)40(14-24(28,29)30)23(38)6-4-5-22-37(2)18-8-7-15(25(31,32)33)11-19(18)39(22)9-10-44-43-42-41;1-5-12-37-21-13-16(25(28,29)30)10-11-19(21)34(3)24(37)9-7-8-23-35(4)20-14-17(26(31,32)33)18(27)15-22(20)36(23)6-2;;/h4-13,16-18H,3,19H2,1-2H3;7-11,16-18H,3-6,12-15H2,1-2H3,(H-,41,42,43,44,45,46);6-10,13-15H,3-5,11-12,16H2,1-2H3;6-10,15-17H,3-5,12H2,1-2H3;4-8,11-13H,3,14H2,1-2H3;7-11,13-15H,5-6,12H2,1-4H3;;/q;;;;;3*+1/p-1
InChIKeyMAOKPNPXTYTBKQ-UHFFFAOYSA-M
XLogP34.48
TPSA411.69 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds47
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004067.29
LogP ≤ 534.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate?
The IUPAC name of potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate (CID 159628929) is potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate.
What is the SMILES notation for potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate?
The canonical SMILES for potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate is CCCn1c(/C=C/C=C2/N(C)c3cc(C(F)(F)F)c(Cl)cc3N2CC)[n+](C)c2ccc(C(F)(F)F)cc21.CCN1/C(=C\C=C\c2n(C#CSOO[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CC(F)(F)F)c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(CC(F)(F)F)c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(CCCC#N)c3cc(C(F)(F)F)ccc3[n+]2C)N(C#CSOO[O-])c2cc(C(F)(F)F)c(Cl)cc21.CCN1/C(=C\C=C\c2n(Cc3ccccc3)c3cc(C(F)(F)F)ccc3[n+]2C)N(C#CSOO[O-])c2cc(C(F)(F)F)c(Cl)cc21.CN1/C(=C\C=C\c2n(CCCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCCS(=O)(=O)[O-])c2cc(C(F)(F)F)c(Cl)cc21.[K+].[Na+].
What is the InChIKey of potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate?
The InChIKey is MAOKPNPXTYTBKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H23ClF6N4O3S.C29H31ClF6N4O6S2.C28H26ClF9N4O3S.C28H22ClF6N5O3S.C26H18ClF9N4O3S.C26H26ClF6N4.K.Na/c1-3-40-27-18-23(32)22(31(36,37)38)17-26(27)41(14-15-46-45-44-43)29(40)11-7-10-28-39(2)24-13-12-21(30(33,34)35)16-25(24)42(28)19-20-8-5-4-6-9-20;1-37-22-11-10-19(28(31,32)33)16-24(22)39(12-3-5-14-47(41,42)43)26(37)8-7-9-27-38(2)23-18-21(30)20(29(34,35)36)17-25(23)40(27)13-4-6-15-48(44,45)46;1-3-40-23-15-19(29)18(28(36,37)38)14-22(23)41(11-4-5-12-46(43,44)45)25(40)8-6-7-24-39(2)20-10-9-17(27(33,34)35)13-21(20)42(24)16-26(30,31)32;1-3-38-24-17-20(29)19(28(33,34)35)16-23(24)40(13-14-44-43-42-41)26(38)8-6-7-25-37(2)21-10-9-18(27(30,31)32)15-22(21)39(25)12-5-4-11-36;1-3-38-21-13-17(27)16(26(34,35)36)12-20(21)40(14-24(28,29)30)23(38)6-4-5-22-37(2)18-8-7-15(25(31,32)33)11-19(18)39(22)9-10-44-43-42-41;1-5-12-37-21-13-16(25(28,29)30)10-11-19(21)34(3)24(37)9-7-8-23-35(4)20-14-17(26(31,32)33)18(27)15-22(20)36(23)6-2;;/h4-13,16-18H,3,19H2,1-2H3;7-11,16-18H,3-6,12-15H2,1-2H3,(H-,41,42,43,44,45,46);6-10,13-15H,3-5,11-12,16H2,1-2H3;6-10,15-17H,3-5,12H2,1-2H3;4-8,11-13H,3,14H2,1-2H3;7-11,13-15H,5-6,12H2,1-4H3;;/q;;;;;3*+1/p-1.
What are the key properties of potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate?
potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate has a molecular weight of 4067.29 g/mol, XLogP of 34.48, 47 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;sodium;(2E)-2-[(E)-3-[3-benzyl-1-methyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazole;(2Z)-6-chloro-1-ethyl-3-methyl-2-[(E)-3-[1-methyl-3-propyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-5-(trifluoromethyl)benzimidazole;(2E)-6-chloro-1-ethyl-2-[(E)-3-[1-methyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole;4-[(2E)-5-chloro-3-ethyl-2-[(E)-3-[1-methyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate;4-[2-[(E,3E)-3-[6-chloro-1-ethyl-3-(2-oxidoperoxysulfanylethynyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butanenitrile;4-[2-[(E,3E)-3-[6-chloro-1-methyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 159628929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).