benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

C155H193F13N4O29S4 — CID 157477631

About benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate

benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 157477631) has the molecular formula C155H193F13N4O29S4 and a molecular weight of 2951.49 g/mol. Its IUPAC name is benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 157477631
• Molecular Formula: C155H193F13N4O29S4
• Molecular Weight: 2951.49 g/mol
• Exact Mass: 2949.24
• IUPAC Name: benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1.CCC1(OC(=O)c2cccc[n+]2OCc2ccccc2)CCCC1.O=C(OCc1ccccc1)c1cc[n+](OCCC(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C28H26NO3.C20H24NO3.C20H32O2.C18H15F9NO7S3.C17H21NO6.C17H28O2.C15H20F4O4S.2C10H14O/c30-28(31-22-23-10-4-1-5-11-23)26-16-19-29(20-17-26)32-21-18-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-2-20(13-7-8-14-20)24-19(22)18-12-6-9-15-21(18)23-16-17-10-4-3-5-11-17;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)35-38(33,34)17(23,24)15(19,20)16(21,22)36(29,30)28-37(31,32)18(25,26)27;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-3-11(2)12-5-7-13(8-6-12)23-10-4-9-14(16,17)15(18,19)24(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-17,19-20,27H,18,21-22H2;3-6,9-12,15H,2,7-8,13-14,16H2,1H3;10-13,16-18H,4-9,14-15H2,1-3H3;4-10H,3H2,1-2H3;9-10,12-13H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3;5-8,11H,3-4,9-10H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q2*+1;;-1;;;;;/p-1
• InChIKey: BVTZQLFZXSPWJG-UHFFFAOYSA-M
• XLogP: 35.29
• TPSA: 458.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2951.49
LogP ≤ 5	35.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 157477631) is benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc2cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)ccc2c1.CCC1(OC(=O)c2cccc[n+]2OCc2ccccc2)CCCC1.O=C(OCc1ccccc1)c1cc[n+](OCCC(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is BVTZQLFZXSPWJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26NO3.C20H24NO3.C20H32O2.C18H15F9NO7S3.C17H21NO6.C17H28O2.C15H20F4O4S.2C10H14O/c30-28(31-22-23-10-4-1-5-11-23)26-16-19-29(20-17-26)32-21-18-27(24-12-6-2-7-13-24)25-14-8-3-9-15-25;1-2-20(13-7-8-14-20)24-19(22)18-12-6-9-15-21(18)23-16-17-10-4-3-5-11-17;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-3-10(2)11-4-5-13-9-14(7-6-12(13)8-11)35-38(33,34)17(23,24)15(19,20)16(21,22)36(29,30)28-37(31,32)18(25,26)27;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-3-11(2)12-5-7-13(8-6-12)23-10-4-9-14(16,17)15(18,19)24(20,21)22;2*1-3-8(2)9-4-6-10(11)7-5-9/h1-17,19-20,27H,18,21-22H2;3-6,9-12,15H,2,7-8,13-14,16H2,1H3;10-13,16-18H,4-9,14-15H2,1-3H3;4-10H,3H2,1-2H3;9-10,12-13H,4-7H2,1-3H3;11-14H,5-10H2,1-4H3;5-8,11H,3-4,9-10H2,1-2H3,(H,20,21,22);2*4-8,11H,3H2,1-2H3/q2*+1;;-1;;;;;/p-1.

What are the key properties of benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate?

benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 2951.49 g/mol, XLogP of 35.29, 54 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 1-(3,3-diphenylpropoxy)pyridin-1-ium-4-carboxylate;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;[3-(6-butan-2-ylnaphthalen-2-yl)oxysulfonyl-1,1,2,2,3,3-hexafluoropropyl]sulfonyl-(trifluoromethylsulfonyl)azanide;bis(4-butan-2-ylphenol);5-(4-butan-2-ylphenoxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 1-phenylmethoxypyridin-1-ium-2-carboxylate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 157477631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).