pyridin-1-ium-1-ylmethyl decanoate chloride

C16H26ClNO2 — CID 20552773

IUPACpyridin-1-ium-1-ylmethyl decanoate chloride
SMILESCCCCCCCCCC(=O)OC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C16H26NO2.ClH/c1-2-3-4-5-6-7-9-12-16(18)19-15-17-13-10-8-11-14-17;/h8,10-11,13-14H,2-7,9,12,15H2,1H3;1H/q+1;/p-1
InChIKeyRGZQNKORWIIVNX-UHFFFAOYSA-M
MW299.84 g/mol
LogP0.62
Rot. Bonds10

About pyridin-1-ium-1-ylmethyl decanoate chloride

pyridin-1-ium-1-ylmethyl decanoate chloride (PubChem CID 20552773) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is pyridin-1-ium-1-ylmethyl decanoate chloride.

Molecular Properties

Compound Namepyridin-1-ium-1-ylmethyl decanoate chloride
PubChem CID20552773
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC Namepyridin-1-ium-1-ylmethyl decanoate chloride
SMILESCCCCCCCCCC(=O)OC[n+]1ccccc1.[Cl-]
InChIInChI=1S/C16H26NO2.ClH/c1-2-3-4-5-6-7-9-12-16(18)19-15-17-13-10-8-11-14-17;/h8,10-11,13-14H,2-7,9,12,15H2,1H3;1H/q+1;/p-1
InChIKeyRGZQNKORWIIVNX-UHFFFAOYSA-M
XLogP0.62
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 50.62
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_1', 'substructure': 'N/A'}

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Related Compounds

3-pyridin-1-ium-1-ylpropyl dodecanoate
CID 11142817
1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
CID 100924938
1-pyridin-1-ium-1-ylethyl octanoate chloride
CID 20552718
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl undecanoate
CID 12327
2-henicosanoyloxyethyl henicosanoate
CID 54483902
ditetradecanoyl hexanedioate
CID 175560209
pentadecanoyl hexadecanoate
CID 87499774
henicosanoyl docosanoate
CID 175302110

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-ylmethyl decanoate chloride?
The IUPAC name of pyridin-1-ium-1-ylmethyl decanoate chloride (CID 20552773) is pyridin-1-ium-1-ylmethyl decanoate chloride.
What is the SMILES notation for pyridin-1-ium-1-ylmethyl decanoate chloride?
The canonical SMILES for pyridin-1-ium-1-ylmethyl decanoate chloride is CCCCCCCCCC(=O)OC[n+]1ccccc1.[Cl-].
What is the InChIKey of pyridin-1-ium-1-ylmethyl decanoate chloride?
The InChIKey is RGZQNKORWIIVNX-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26NO2.ClH/c1-2-3-4-5-6-7-9-12-16(18)19-15-17-13-10-8-11-14-17;/h8,10-11,13-14H,2-7,9,12,15H2,1H3;1H/q+1;/p-1.
What are the key properties of pyridin-1-ium-1-ylmethyl decanoate chloride?
pyridin-1-ium-1-ylmethyl decanoate chloride has a molecular weight of 299.84 g/mol, XLogP of 0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-ylmethyl decanoate chloride is sourced from PubChem (CID 20552773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).