butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium

C20H35N2O2+ — CID 90180331

IUPACbutyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOC(=O)C(C)(C)CC(C)c1ccccn1
InChIInChI=1S/C20H35N2O2/c1-7-8-13-22(5,6)14-15-24-19(23)20(3,4)16-17(2)18-11-9-10-12-21-18/h9-12,17H,7-8,13-16H2,1-6H3/q+1
InChIKeyMQYDCYIPKVWTEW-UHFFFAOYSA-N
MW335.51 g/mol
LogP4.02
Rot. Bonds10

About butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium

butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium (PubChem CID 90180331) has the molecular formula C20H35N2O2+ and a molecular weight of 335.51 g/mol. Its IUPAC name is butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium.

Molecular Properties

Compound Namebutyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium
PubChem CID90180331
Molecular FormulaC20H35N2O2+
Molecular Weight335.51 g/mol
Exact Mass335.27
IUPAC Namebutyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium
SMILESCCCC[N+](C)(C)CCOC(=O)C(C)(C)CC(C)c1ccccn1
InChIInChI=1S/C20H35N2O2/c1-7-8-13-22(5,6)14-15-24-19(23)20(3,4)16-17(2)18-11-9-10-12-21-18/h9-12,17H,7-8,13-16H2,1-6H3/q+1
InChIKeyMQYDCYIPKVWTEW-UHFFFAOYSA-N
XLogP4.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethylsilylmethyl 2-ethyl-2-methyl-4-pyridin-2-ylpentanoate
CID 140790137
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
2-(2,2-dimethylbutanoyloxy)ethyl-dimethyl-(2-phenylethyl)azanium
CID 59513253
3-[dimethyl-[2-(2,2,4-trimethyl-5-oxo-5-propoxypentanoyl)oxyethyl]azaniumyl]propane-1-sulfonate
CID 123695106
(3S)-3-pyridin-2-ylbutanoic acid;sulfane
CID 167654157
pyridin-2-ylmethyl 2,2-dimethylpentanoate
CID 3053080
5,5-dimethyl-2-pyridin-2-ylhexan-3-amine
CID 66448754
benzyl-[2-(2,2-dimethylbutanoyloxy)ethyl]-diethylazanium
CID 23545031
4-[2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazaniumyl]butanoate
CID 59280964
2-pyridin-2-yldodecan-3-one
CID 66446795
methyl 2-[[(1S)-1-pyridin-2-ylethyl]amino]hexanoate
CID 113341980
2-amino-N-(1-pyridin-2-ylethyl)pentanamide
CID 43650304

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium?
The IUPAC name of butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium (CID 90180331) is butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium.
What is the SMILES notation for butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium?
The canonical SMILES for butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium is CCCC[N+](C)(C)CCOC(=O)C(C)(C)CC(C)c1ccccn1.
What is the InChIKey of butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium?
The InChIKey is MQYDCYIPKVWTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N2O2/c1-7-8-13-22(5,6)14-15-24-19(23)20(3,4)16-17(2)18-11-9-10-12-21-18/h9-12,17H,7-8,13-16H2,1-6H3/q+1.
What are the key properties of butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium?
butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium has a molecular weight of 335.51 g/mol, XLogP of 4.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(2,2-dimethyl-4-pyridin-2-ylpentanoyl)oxyethyl]-dimethylazanium is sourced from PubChem (CID 90180331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).