potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide

C66H106Br3KN4O8 — CID 167699757

IUPACpotassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide
SMILESCCC(CC(C)(C)C(=O)O)c1cc[n+](CC)cc1.CCC(CC(C)(C)C(=O)OC(C)(C)C)c1cc[n+](CC)cc1.CCC(CC(C)(C)C(=O)OC(C)(C)C)c1ccncc1.CCC(CC(C)(C)C(=O)[O-])c1cc[n+](CC)cc1.[Br-].[Br-].[Br-].[K+]
InChIInChI=1S/C19H32NO2.C17H27NO2.2C15H23NO2.3BrH.K/c1-8-15(16-10-12-20(9-2)13-11-16)14-19(6,7)17(21)22-18(3,4)5;1-7-13(14-8-10-18-11-9-14)12-17(5,6)15(19)20-16(2,3)4;2*1-5-12(11-15(3,4)14(17)18)13-7-9-16(6-2)10-8-13;;;;/h10-13,15H,8-9,14H2,1-7H3;8-11,13H,7,12H2,1-6H3;2*7-10,12H,5-6,11H2,1-4H3;3*1H;/q+1;;;;;;;+1/p-2
InChIKeyCPCVMRZMBIEEEY-UHFFFAOYSA-L
MW1362.40 g/mol
LogP1.24
Rot. Bonds23

About potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide

potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide (PubChem CID 167699757) has the molecular formula C66H106Br3KN4O8 and a molecular weight of 1362.40 g/mol. Its IUPAC name is potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide.

Molecular Properties

Compound Namepotassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide
PubChem CID167699757
Molecular FormulaC66H106Br3KN4O8
Molecular Weight1362.40 g/mol
Exact Mass1358.52
IUPAC Namepotassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide
SMILESCCC(CC(C)(C)C(=O)O)c1cc[n+](CC)cc1.CCC(CC(C)(C)C(=O)OC(C)(C)C)c1cc[n+](CC)cc1.CCC(CC(C)(C)C(=O)OC(C)(C)C)c1ccncc1.CCC(CC(C)(C)C(=O)[O-])c1cc[n+](CC)cc1.[Br-].[Br-].[Br-].[K+]
InChIInChI=1S/C19H32NO2.C17H27NO2.2C15H23NO2.3BrH.K/c1-8-15(16-10-12-20(9-2)13-11-16)14-19(6,7)17(21)22-18(3,4)5;1-7-13(14-8-10-18-11-9-14)12-17(5,6)15(19)20-16(2,3)4;2*1-5-12(11-15(3,4)14(17)18)13-7-9-16(6-2)10-8-13;;;;/h10-13,15H,8-9,14H2,1-7H3;8-11,13H,7,12H2,1-6H3;2*7-10,12H,5-6,11H2,1-4H3;3*1H;/q+1;;;;;;;+1/p-2
InChIKeyCPCVMRZMBIEEEY-UHFFFAOYSA-L
XLogP1.24
TPSA154.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms82
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001362.40
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide with MolForge

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Launch Full Analysis

Related Compounds

2,2-dimethyl-6-phenyl-4-pyridin-4-yloctanoic acid
CID 172972854
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
3-[4-(8-butoxy-7,7-dimethyl-8-oxo-5-pyridin-4-yloctan-3-yl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 20823486
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
CID 158434881
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
tert-butyl 2-(2-amino-1-pyridin-4-ylbutyl)sulfanylacetate
CID 116686888
ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
CID 59741509
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
zinc tetrakis(4-pentan-3-ylpyridine)
CID 50909730
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139

Frequently Asked Questions

What is the IUPAC name of potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide?
The IUPAC name of potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide (CID 167699757) is potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide.
What is the SMILES notation for potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide?
The canonical SMILES for potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide is CCC(CC(C)(C)C(=O)O)c1cc[n+](CC)cc1.CCC(CC(C)(C)C(=O)OC(C)(C)C)c1cc[n+](CC)cc1.CCC(CC(C)(C)C(=O)OC(C)(C)C)c1ccncc1.CCC(CC(C)(C)C(=O)[O-])c1cc[n+](CC)cc1.[Br-].[Br-].[Br-].[K+].
What is the InChIKey of potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide?
The InChIKey is CPCVMRZMBIEEEY-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H32NO2.C17H27NO2.2C15H23NO2.3BrH.K/c1-8-15(16-10-12-20(9-2)13-11-16)14-19(6,7)17(21)22-18(3,4)5;1-7-13(14-8-10-18-11-9-14)12-17(5,6)15(19)20-16(2,3)4;2*1-5-12(11-15(3,4)14(17)18)13-7-9-16(6-2)10-8-13;;;;/h10-13,15H,8-9,14H2,1-7H3;8-11,13H,7,12H2,1-6H3;2*7-10,12H,5-6,11H2,1-4H3;3*1H;/q+1;;;;;;;+1/p-2.
What are the key properties of potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide?
potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide has a molecular weight of 1362.40 g/mol, XLogP of 1.24, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;tert-butyl 2,2-dimethyl-4-pyridin-4-ylhexanoate;tert-butyl 4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoate;4-(1-ethylpyridin-1-ium-4-yl)-2,2-dimethylhexanoic acid;tribromide is sourced from PubChem (CID 167699757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).