[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide

C56H79BrF13N2O9+ — CID 158442592

IUPAC[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide
SMILESBr.C.C.C.C.C.C.CCC(CC(C)CC(C)C(=O)O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C31H31N2O5.C19H23F13O4.6CH4.BrH/c1-22-5-7-24(8-6-22)30(34)37-28-13-14-29(23(2)21-28)38-31(35)25-9-11-27(12-10-25)36-20-19-33-17-15-26(16-18-33)32(3)4;1-4-11(8-9(2)7-10(3)12(33)34)13(35)36-6-5-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32;;;;;;;/h5-18,21H,19-20H2,1-4H3;9-11H,4-8H2,1-3H3,(H,33,34);6*1H4;1H/q+1;;;;;;;;
InChIKeySTGAYGMZEUDBES-UHFFFAOYSA-N
MW1251.13 g/mol
LogP16.39
Rot. Bonds23

About [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide (PubChem CID 158442592) has the molecular formula C56H79BrF13N2O9+ and a molecular weight of 1251.13 g/mol. Its IUPAC name is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide.

Molecular Properties

Compound Name[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide
PubChem CID158442592
Molecular FormulaC56H79BrF13N2O9+
Molecular Weight1251.13 g/mol
Exact Mass1249.48
IUPAC Name[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide
SMILESBr.C.C.C.C.C.C.CCC(CC(C)CC(C)C(=O)O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2)cc1
InChIInChI=1S/C31H31N2O5.C19H23F13O4.6CH4.BrH/c1-22-5-7-24(8-6-22)30(34)37-28-13-14-29(23(2)21-28)38-31(35)25-9-11-27(12-10-25)36-20-19-33-17-15-26(16-18-33)32(3)4;1-4-11(8-9(2)7-10(3)12(33)34)13(35)36-6-5-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32;;;;;;;/h5-18,21H,19-20H2,1-4H3;9-11H,4-8H2,1-3H3,(H,33,34);6*1H4;1H/q+1;;;;;;;;
InChIKeySTGAYGMZEUDBES-UHFFFAOYSA-N
XLogP16.39
TPSA132.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.13
LogP ≤ 516.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide?
The IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide (CID 158442592) is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide.
What is the SMILES notation for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide?
The canonical SMILES for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide is Br.C.C.C.C.C.C.CCC(CC(C)CC(C)C(=O)O)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.Cc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide?
The InChIKey is STGAYGMZEUDBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N2O5.C19H23F13O4.6CH4.BrH/c1-22-5-7-24(8-6-22)30(34)37-28-13-14-29(23(2)21-28)38-31(35)25-9-11-27(12-10-25)36-20-19-33-17-15-26(16-18-33)32(3)4;1-4-11(8-9(2)7-10(3)12(33)34)13(35)36-6-5-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32;;;;;;;/h5-18,21H,19-20H2,1-4H3;9-11H,4-8H2,1-3H3,(H,33,34);6*1H4;1H/q+1;;;;;;;;.
What are the key properties of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide?
[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide has a molecular weight of 1251.13 g/mol, XLogP of 16.39, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-methylbenzoate;2,4-dimethyl-6-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)octanoic acid;methane;hydrobromide is sourced from PubChem (CID 158442592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).