1-pyridin-1-ium-1-ylethyl octanoate chloride

C15H24ClNO2 — CID 20552718

IUPAC1-pyridin-1-ium-1-ylethyl octanoate chloride
SMILESCCCCCCCC(=O)OC(C)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C15H24NO2.ClH/c1-3-4-5-6-8-11-15(17)18-14(2)16-12-9-7-10-13-16;/h7,9-10,12-14H,3-6,8,11H2,1-2H3;1H/q+1;/p-1
InChIKeyVPAFOZSBKJZFOA-UHFFFAOYSA-M
MW285.81 g/mol
LogP0.40
Rot. Bonds8

About 1-pyridin-1-ium-1-ylethyl octanoate chloride

1-pyridin-1-ium-1-ylethyl octanoate chloride (PubChem CID 20552718) has the molecular formula C15H24ClNO2 and a molecular weight of 285.81 g/mol. Its IUPAC name is 1-pyridin-1-ium-1-ylethyl octanoate chloride.

Molecular Properties

Compound Name1-pyridin-1-ium-1-ylethyl octanoate chloride
PubChem CID20552718
Molecular FormulaC15H24ClNO2
Molecular Weight285.81 g/mol
Exact Mass285.15
IUPAC Name1-pyridin-1-ium-1-ylethyl octanoate chloride
SMILESCCCCCCCC(=O)OC(C)[n+]1ccccc1.[Cl-]
InChIInChI=1S/C15H24NO2.ClH/c1-3-4-5-6-8-11-15(17)18-14(2)16-12-9-7-10-13-16;/h7,9-10,12-14H,3-6,8,11H2,1-2H3;1H/q+1;/p-1
InChIKeyVPAFOZSBKJZFOA-UHFFFAOYSA-M
XLogP0.40
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.81
LogP ≤ 50.40
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-nonanoyloxybutan-2-yl nonanoate
CID 3050129
propan-2-yl undecanoate
CID 3016538
pyridin-1-ium-1-ylmethyl decanoate chloride
CID 20552773
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014
hexadecanoic acid;propan-2-yl octadecanoate
CID 88712147
Sodium stearoyllactate
CID 87913841
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
CID 172683559
CID 172683559
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-1-ium-1-ylethyl octanoate chloride?
The IUPAC name of 1-pyridin-1-ium-1-ylethyl octanoate chloride (CID 20552718) is 1-pyridin-1-ium-1-ylethyl octanoate chloride.
What is the SMILES notation for 1-pyridin-1-ium-1-ylethyl octanoate chloride?
The canonical SMILES for 1-pyridin-1-ium-1-ylethyl octanoate chloride is CCCCCCCC(=O)OC(C)[n+]1ccccc1.[Cl-].
What is the InChIKey of 1-pyridin-1-ium-1-ylethyl octanoate chloride?
The InChIKey is VPAFOZSBKJZFOA-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24NO2.ClH/c1-3-4-5-6-8-11-15(17)18-14(2)16-12-9-7-10-13-16;/h7,9-10,12-14H,3-6,8,11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-pyridin-1-ium-1-ylethyl octanoate chloride?
1-pyridin-1-ium-1-ylethyl octanoate chloride has a molecular weight of 285.81 g/mol, XLogP of 0.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-1-ium-1-ylethyl octanoate chloride is sourced from PubChem (CID 20552718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).