[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid

C52H59F12N2O10+ — CID 91142280

IUPAC[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H43N2O6.C15H16F12O4/c1-4-5-6-7-8-9-27-42-32-14-10-29(11-15-32)36(40)44-34-18-20-35(21-19-34)45-37(41)30-12-16-33(17-13-30)43-28-26-39-24-22-31(23-25-39)38(2)3;1-3-7(4-6(2)8(28)29)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h10-25H,4-9,26-28H2,1-3H3;6-7,10H,3-5H2,1-2H3,(H,28,29)/q+1;
InChIKeyQXGZIDFROWBDFK-UHFFFAOYSA-N
MW1100.02 g/mol
LogP12.40
Rot. Bonds29

About [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid (PubChem CID 91142280) has the molecular formula C52H59F12N2O10+ and a molecular weight of 1100.02 g/mol. Its IUPAC name is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid
PubChem CID91142280
Molecular FormulaC52H59F12N2O10+
Molecular Weight1100.02 g/mol
Exact Mass1099.40
IUPAC Name[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C37H43N2O6.C15H16F12O4/c1-4-5-6-7-8-9-27-42-32-14-10-29(11-15-32)36(40)44-34-18-20-35(21-19-34)45-37(41)30-12-16-33(17-13-30)43-28-26-39-24-22-31(23-25-39)38(2)3;1-3-7(4-6(2)8(28)29)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h10-25H,4-9,26-28H2,1-3H3;6-7,10H,3-5H2,1-2H3,(H,28,29)/q+1;
InChIKeyQXGZIDFROWBDFK-UHFFFAOYSA-N
XLogP12.40
TPSA141.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.02
LogP ≤ 512.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid?
The IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid (CID 91142280) is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid.
What is the SMILES notation for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid?
The canonical SMILES for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid is CCC(CC(C)C(=O)O)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid?
The InChIKey is QXGZIDFROWBDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N2O6.C15H16F12O4/c1-4-5-6-7-8-9-27-42-32-14-10-29(11-15-32)36(40)44-34-18-20-35(21-19-34)45-37(41)30-12-16-33(17-13-30)43-28-26-39-24-22-31(23-25-39)38(2)3;1-3-7(4-6(2)8(28)29)9(30)31-5-11(18,19)13(22,23)15(26,27)14(24,25)12(20,21)10(16)17/h10-25H,4-9,26-28H2,1-3H3;6-7,10H,3-5H2,1-2H3,(H,28,29)/q+1;.
What are the key properties of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid?
[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid has a molecular weight of 1100.02 g/mol, XLogP of 12.40, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxycarbonyl)-2-methylhexanoic acid is sourced from PubChem (CID 91142280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).