dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium

C14H30NO2+ — CID 123351545

IUPACdimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
SMILESCCCCC[N+](C)(C)CCOC(=O)CC(C)C
InChIInChI=1S/C14H30NO2/c1-6-7-8-9-15(4,5)10-11-17-14(16)12-13(2)3/h13H,6-12H2,1-5H3/q+1
InChIKeyHAHNAIBBKRIWJJ-UHFFFAOYSA-N
MW244.40 g/mol
LogP2.84
Rot. Bonds9

About dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium

dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium (PubChem CID 123351545) has the molecular formula C14H30NO2+ and a molecular weight of 244.40 g/mol. Its IUPAC name is dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium.

Molecular Properties

Compound Namedimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
PubChem CID123351545
Molecular FormulaC14H30NO2+
Molecular Weight244.40 g/mol
Exact Mass244.23
IUPAC Namedimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
SMILESCCCCC[N+](C)(C)CCOC(=O)CC(C)C
InChIInChI=1S/C14H30NO2/c1-6-7-8-9-15(4,5)10-11-17-14(16)12-13(2)3/h13H,6-12H2,1-5H3/q+1
InChIKeyHAHNAIBBKRIWJJ-UHFFFAOYSA-N
XLogP2.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
2-acetyloxyethyl-dimethyl-pentylazanium
CID 71364720
dodecyl-[2-[2-[dodecyl(dimethyl)azaniumyl]ethoxycarbonyloxy]ethyl]-dimethylazanium
CID 102200373
nonyl 3-methylbutanoate
CID 5463914
2-acetyloxyethyl-dimethyl-tetradecylazanium bromide
CID 14625468
dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide
CID 161256770

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium?
The IUPAC name of dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium (CID 123351545) is dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium.
What is the SMILES notation for dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium?
The canonical SMILES for dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium is CCCCC[N+](C)(C)CCOC(=O)CC(C)C.
What is the InChIKey of dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium?
The InChIKey is HAHNAIBBKRIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30NO2/c1-6-7-8-9-15(4,5)10-11-17-14(16)12-13(2)3/h13H,6-12H2,1-5H3/q+1.
What are the key properties of dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium?
dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium has a molecular weight of 244.40 g/mol, XLogP of 2.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium is sourced from PubChem (CID 123351545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).