butanoate;1-butyl-3-methylpyridin-1-ium

C14H23NO2 — CID 122507043

IUPACbutanoate;1-butyl-3-methylpyridin-1-ium
SMILESCCCC(=O)[O-].CCCC[n+]1cccc(C)c1
InChIInChI=1S/C10H16N.C4H8O2/c1-3-4-7-11-8-5-6-10(2)9-11;1-2-3-4(5)6/h5-6,8-9H,3-4,7H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyAAKPXTLRYGNRKI-UHFFFAOYSA-M
MW237.34 g/mol
LogP1.62
Rot. Bonds5

About butanoate;1-butyl-3-methylpyridin-1-ium

butanoate;1-butyl-3-methylpyridin-1-ium (PubChem CID 122507043) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is butanoate;1-butyl-3-methylpyridin-1-ium.

Molecular Properties

Compound Namebutanoate;1-butyl-3-methylpyridin-1-ium
PubChem CID122507043
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namebutanoate;1-butyl-3-methylpyridin-1-ium
SMILESCCCC(=O)[O-].CCCC[n+]1cccc(C)c1
InChIInChI=1S/C10H16N.C4H8O2/c1-3-4-7-11-8-5-6-10(2)9-11;1-2-3-4(5)6/h5-6,8-9H,3-4,7H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1
InChIKeyAAKPXTLRYGNRKI-UHFFFAOYSA-M
XLogP1.62
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
bis(1-butyl-3-methylpyridin-1-ium);fluoro-dioxido-oxo-λ5-phosphane
CID 141205317
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-ethyl-3-methylpyridin-1-ium acetate
CID 171570517
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
CID 162271857
CID 162271857
bis(1,1,2,2,2-pentafluoroethylsulfonyl)azanide;1-butyl-3-methylpyridin-1-ium
CID 141236058
1-butyl-3-methylpyridin-1-ium;2,2,2-trifluoro-N-(trifluoromethylsulfonyl)acetamide
CID 87208294
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
CID 46890477
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961

Frequently Asked Questions

What is the IUPAC name of butanoate;1-butyl-3-methylpyridin-1-ium?
The IUPAC name of butanoate;1-butyl-3-methylpyridin-1-ium (CID 122507043) is butanoate;1-butyl-3-methylpyridin-1-ium.
What is the SMILES notation for butanoate;1-butyl-3-methylpyridin-1-ium?
The canonical SMILES for butanoate;1-butyl-3-methylpyridin-1-ium is CCCC(=O)[O-].CCCC[n+]1cccc(C)c1.
What is the InChIKey of butanoate;1-butyl-3-methylpyridin-1-ium?
The InChIKey is AAKPXTLRYGNRKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16N.C4H8O2/c1-3-4-7-11-8-5-6-10(2)9-11;1-2-3-4(5)6/h5-6,8-9H,3-4,7H2,1-2H3;2-3H2,1H3,(H,5,6)/q+1;/p-1.
What are the key properties of butanoate;1-butyl-3-methylpyridin-1-ium?
butanoate;1-butyl-3-methylpyridin-1-ium has a molecular weight of 237.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butanoate;1-butyl-3-methylpyridin-1-ium is sourced from PubChem (CID 122507043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).