1-hexadecylpyridin-1-ium;4-methoxybutanoate

C26H47NO3 — CID 70638130

IUPAC1-hexadecylpyridin-1-ium;4-methoxybutanoate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.COCCCC(=O)[O-]
InChIInChI=1S/C21H38N.C5H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-8-4-2-3-5(6)7/h15,17-18,20-21H,2-14,16,19H2,1H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyQLIGIHJHVUMDTO-UHFFFAOYSA-M
MW421.67 g/mol
LogP5.62
Rot. Bonds19

About 1-hexadecylpyridin-1-ium;4-methoxybutanoate

1-hexadecylpyridin-1-ium;4-methoxybutanoate (PubChem CID 70638130) has the molecular formula C26H47NO3 and a molecular weight of 421.67 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium;4-methoxybutanoate.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium;4-methoxybutanoate
PubChem CID70638130
Molecular FormulaC26H47NO3
Molecular Weight421.67 g/mol
Exact Mass421.36
IUPAC Name1-hexadecylpyridin-1-ium;4-methoxybutanoate
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.COCCCC(=O)[O-]
InChIInChI=1S/C21H38N.C5H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-8-4-2-3-5(6)7/h15,17-18,20-21H,2-14,16,19H2,1H3;2-4H2,1H3,(H,6,7)/q+1;/p-1
InChIKeyQLIGIHJHVUMDTO-UHFFFAOYSA-M
XLogP5.62
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.67
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-butylpyridin-1-ium;3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoate
CID 118645211
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CID 172697188
8-pyridin-1-ium-1-yloctanoate
CID 10489175
1-nonylpyridin-1-ium;phosphoric acid;hexahydrofluoride
CID 174819115
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
bis(1-hexadecylpyridin-1-ium);prop-2-enoate;chloride
CID 69137862
bis(1-hexadecylpyridin-1-ium);hydrogen phosphate;hydroxy(dioxo)tungsten
CID 87487557
azane;1-tetradecylpyridin-1-ium;bromide;hydrobromide
CID 175324484

Frequently Asked Questions

What is the IUPAC name of 1-hexadecylpyridin-1-ium;4-methoxybutanoate?
The IUPAC name of 1-hexadecylpyridin-1-ium;4-methoxybutanoate (CID 70638130) is 1-hexadecylpyridin-1-ium;4-methoxybutanoate.
What is the SMILES notation for 1-hexadecylpyridin-1-ium;4-methoxybutanoate?
The canonical SMILES for 1-hexadecylpyridin-1-ium;4-methoxybutanoate is CCCCCCCCCCCCCCCC[n+]1ccccc1.COCCCC(=O)[O-].
What is the InChIKey of 1-hexadecylpyridin-1-ium;4-methoxybutanoate?
The InChIKey is QLIGIHJHVUMDTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.C5H10O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;1-8-4-2-3-5(6)7/h15,17-18,20-21H,2-14,16,19H2,1H3;2-4H2,1H3,(H,6,7)/q+1;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium;4-methoxybutanoate?
1-hexadecylpyridin-1-ium;4-methoxybutanoate has a molecular weight of 421.67 g/mol, XLogP of 5.62, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium;4-methoxybutanoate is sourced from PubChem (CID 70638130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).