2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride

C22H36ClNO4 — CID 158434881

IUPAC2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
SMILESCCC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)c1cc[n+](C)cc1.[Cl-]
InChIInChI=1S/C22H36NO4.ClH/c1-8-17(18-10-12-23(7)13-11-18)16-22(5,6)20(25)27-15-14-26-19(24)21(3,4)9-2;/h10-13,17H,8-9,14-16H2,1-7H3;1H/q+1;/p-1
InChIKeyWCJSECLQGOWUFH-UHFFFAOYSA-M
MW413.99 g/mol
LogP0.95
Rot. Bonds10

About 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride

2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride (PubChem CID 158434881) has the molecular formula C22H36ClNO4 and a molecular weight of 413.99 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
PubChem CID158434881
Molecular FormulaC22H36ClNO4
Molecular Weight413.99 g/mol
Exact Mass413.23
IUPAC Name2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
SMILESCCC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)c1cc[n+](C)cc1.[Cl-]
InChIInChI=1S/C22H36NO4.ClH/c1-8-17(18-10-12-23(7)13-11-18)16-22(5,6)20(25)27-15-14-26-19(24)21(3,4)9-2;/h10-13,17H,8-9,14-16H2,1-7H3;1H/q+1;/p-1
InChIKeyWCJSECLQGOWUFH-UHFFFAOYSA-M
XLogP0.95
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
CID 54130789
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
1-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 5-O-methyl 4-ethyl-2,2-dimethylpentanedioate
CID 22090165
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
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
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
2-propoxyethyl 4-[1-[2-hydroxy-3-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]propyl]pyridin-1-ium-4-yl]-2,2-dimethyl-6-phenylhexanoate
CID 159741046

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride (CID 158434881) is 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride is CCC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)c1cc[n+](C)cc1.[Cl-].
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride?
The InChIKey is WCJSECLQGOWUFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H36NO4.ClH/c1-8-17(18-10-12-23(7)13-11-18)16-22(5,6)20(25)27-15-14-26-19(24)21(3,4)9-2;/h10-13,17H,8-9,14-16H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride?
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride has a molecular weight of 413.99 g/mol, XLogP of 0.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride is sourced from PubChem (CID 158434881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).