tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine

C227H276F12N21O31S- — CID 161059620

About tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine

tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine (PubChem CID 161059620) has the molecular formula C227H276F12N21O31S- and a molecular weight of 4054.86 g/mol. Its IUPAC name is tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine.

Molecular Properties

• Compound Name: tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine
• PubChem CID: 161059620
• Molecular Formula: C227H276F12N21O31S-
• Molecular Weight: 4054.86 g/mol
• Exact Mass: 4052.02
• IUPAC Name: tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine
• SMILES: C1CCOC1.C=CC(=O)NC(C)(C)C.C=CC(=O)NC(C)(C)CC.CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CNC(=O)c1cccc(C(C)(c2ccc(C(=O)O)c(C(=O)NC)c2)C(F)(F)F)c1.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(N)c(C)c(C)c1N.Cc1cc(C)cc(C(=O)NC2CC3CCC2CC3)c1.Cc1cc(C)cc(C(=O)NC2CN3CCC2CC3)c1.Cc1cc(C)cc(C(=O)NC2CN3CCC2CC3)c1.Cc1cc(C)cc(C(=O)NC2CN3CCC2CC3)c1.Nc1cc(N)cc(C(=O)NC2CN3CCC2CC3)c1.O=C=O.O=S(=O)=O.[CH3-]
• InChI: InChI=1S/2C21H15F3N2O4.C20H19F3N2O4.C19H9F3O6.C17H23NO.3C16H22N2O.C14H20N4O.3C12H18.C10H16N2.C8H15NO.C7H13NO.C4H8O.CO2.CH3.O3S/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-19(20(21,22)23,12-6-4-5-11(9-12)16(26)24-2)13-7-8-14(18(28)29)15(10-13)17(27)25-3;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-11-7-12(2)9-15(8-11)17(19)18-16-10-13-3-5-14(16)6-4-13;3*1-11-7-12(2)9-14(8-11)16(19)17-15-10-18-5-3-13(15)4-6-18;15-11-5-10(6-12(16)7-11)14(19)17-13-8-18-3-1-9(13)2-4-18;3*1-7-8(2)10(4)12(6)11(5)9(7)3;1-5-6(2)10(12)8(4)7(3)9(5)11;1-5-7(10)9-8(3,4)6-2;1-5-6(9)8-7(2,3)4;1-2-4-5-3-1;2-1-3;;1-4(2)3/h2*4-9H,1-3H3;4-10H,1-3H3,(H,24,26)(H,25,27)(H,28,29);2-7H,1H3;7-9,13-14,16H,3-6,10H2,1-2H3,(H,18,19);3*7-9,13,15H,3-6,10H2,1-2H3,(H,17,19);5-7,9,13H,1-4,8,15-16H2,(H,17,19);3*1-6H3;11-12H2,1-4H3;5H,1,6H2,2-4H3,(H,9,10);5H,1H2,2-4H3,(H,8,9);1-4H2;;1H3;/q;;;;;;;;;;;;;;;;;-1
• InChIKey: UDFNMEIQPOBJTH-UHFFFAOYSA-N
• XLogP: 37.75
• TPSA: 747.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 25
• Heavy Atoms: 292
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4054.86
LogP ≤ 5	37.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine?

The IUPAC name of tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine (CID 161059620) is tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine.

What is the SMILES notation for tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine?

The canonical SMILES for tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine is C1CCOC1.C=CC(=O)NC(C)(C)C.C=CC(=O)NC(C)(C)CC.CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.CNC(=O)c1cccc(C(C)(c2ccc(C(=O)O)c(C(=O)NC)c2)C(F)(F)F)c1.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(C)c(C)c(C)c1C.Cc1c(C)c(N)c(C)c(C)c1N.Cc1cc(C)cc(C(=O)NC2CC3CCC2CC3)c1.Cc1cc(C)cc(C(=O)NC2CN3CCC2CC3)c1.Cc1cc(C)cc(C(=O)NC2CN3CCC2CC3)c1.Cc1cc(C)cc(C(=O)NC2CN3CCC2CC3)c1.Nc1cc(N)cc(C(=O)NC2CN3CCC2CC3)c1.O=C=O.O=S(=O)=O.[CH3-].

What is the InChIKey of tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine?

The InChIKey is UDFNMEIQPOBJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15F3N2O4.C20H19F3N2O4.C19H9F3O6.C17H23NO.3C16H22N2O.C14H20N4O.3C12H18.C10H16N2.C8H15NO.C7H13NO.C4H8O.CO2.CH3.O3S/c2*1-20(21(22,23)24,10-4-6-12-14(8-10)18(29)25(2)16(12)27)11-5-7-13-15(9-11)19(30)26(3)17(13)28;1-19(20(21,22)23,12-6-4-5-11(9-12)16(26)24-2)13-7-8-14(18(28)29)15(10-13)17(27)25-3;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-11-7-12(2)9-15(8-11)17(19)18-16-10-13-3-5-14(16)6-4-13;3*1-11-7-12(2)9-14(8-11)16(19)17-15-10-18-5-3-13(15)4-6-18;15-11-5-10(6-12(16)7-11)14(19)17-13-8-18-3-1-9(13)2-4-18;3*1-7-8(2)10(4)12(6)11(5)9(7)3;1-5-6(2)10(12)8(4)7(3)9(5)11;1-5-7(10)9-8(3,4)6-2;1-5-6(9)8-7(2,3)4;1-2-4-5-3-1;2-1-3;;1-4(2)3/h2*4-9H,1-3H3;4-10H,1-3H3,(H,24,26)(H,25,27)(H,28,29);2-7H,1H3;7-9,13-14,16H,3-6,10H2,1-2H3,(H,18,19);3*7-9,13,15H,3-6,10H2,1-2H3,(H,17,19);5-7,9,13H,1-4,8,15-16H2,(H,17,19);3*1-6H3;11-12H2,1-4H3;5H,1,6H2,2-4H3,(H,9,10);5H,1H2,2-4H3,(H,8,9);1-4H2;;1H3;/q;;;;;;;;;;;;;;;;;-1;.

What are the key properties of tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine?

tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine has a molecular weight of 4054.86 g/mol, XLogP of 37.75, 25 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tris(N-(1-azabicyclo[2.2.2]octan-3-yl)-3,5-dimethylbenzamide);N-(2-bicyclo[2.2.2]octanyl)-3,5-dimethylbenzamide;N-tert-butylprop-2-enamide;carbanide;carbon dioxide;3,5-diamino-N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;tris(1,2,3,4,5,6-hexamethylbenzene);N-(2-methylbutan-2-yl)prop-2-enamide;2-(methylcarbamoyl)-4-[1,1,1-trifluoro-2-[3-(methylcarbamoyl)phenyl]propan-2-yl]benzoic acid;bis(2-methyl-5-[1,1,1-trifluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]isoindole-1,3-dione);oxolane;sulfur trioxide;2,3,5,6-tetramethylbenzene-1,4-diamine is sourced from PubChem (CID 161059620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).