3-pyridin-1-ium-1-ylpropyl dodecanoate

C20H34NO2+ — CID 11142817

IUPAC3-pyridin-1-ium-1-ylpropyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCC[n+]1ccccc1
InChIInChI=1S/C20H34NO2/c1-2-3-4-5-6-7-8-9-11-15-20(22)23-19-14-18-21-16-12-10-13-17-21/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/q+1
InChIKeyWQUCGHFCFJZXNG-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.83
Rot. Bonds14

About 3-pyridin-1-ium-1-ylpropyl dodecanoate

3-pyridin-1-ium-1-ylpropyl dodecanoate (PubChem CID 11142817) has the molecular formula C20H34NO2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is 3-pyridin-1-ium-1-ylpropyl dodecanoate.

Molecular Properties

Compound Name3-pyridin-1-ium-1-ylpropyl dodecanoate
PubChem CID11142817
Molecular FormulaC20H34NO2+
Molecular Weight320.50 g/mol
Exact Mass320.26
IUPAC Name3-pyridin-1-ium-1-ylpropyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCC[n+]1ccccc1
InChIInChI=1S/C20H34NO2/c1-2-3-4-5-6-7-8-9-11-15-20(22)23-19-14-18-21-16-12-10-13-17-21/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/q+1
InChIKeyWQUCGHFCFJZXNG-UHFFFAOYSA-N
XLogP4.83
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.83
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

1-O-decyl 4-O-(2-pyridin-1-ium-1-ylethyl) butanedioate
CID 100924938
pyridin-1-ium-1-ylmethyl decanoate chloride
CID 20552773
1-O-propyl 10-O-tetradecyl decanedioate
CID 91736271
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
butyl pentacosanoate
CID 54548273
dotriacontyl pentacosanoate
CID 168953252
henicosyl pentacosanoate
CID 170167377
pentacosyl hexadecanoate
CID 71330492
hentriacontyl hexadecanoate
CID 172856688
1-O-heptyl 7-O-undecyl heptanedioate
CID 91718424
docosyl tridecanoate
CID 141251166

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-1-ium-1-ylpropyl dodecanoate?
The IUPAC name of 3-pyridin-1-ium-1-ylpropyl dodecanoate (CID 11142817) is 3-pyridin-1-ium-1-ylpropyl dodecanoate.
What is the SMILES notation for 3-pyridin-1-ium-1-ylpropyl dodecanoate?
The canonical SMILES for 3-pyridin-1-ium-1-ylpropyl dodecanoate is CCCCCCCCCCCC(=O)OCCC[n+]1ccccc1.
What is the InChIKey of 3-pyridin-1-ium-1-ylpropyl dodecanoate?
The InChIKey is WQUCGHFCFJZXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34NO2/c1-2-3-4-5-6-7-8-9-11-15-20(22)23-19-14-18-21-16-12-10-13-17-21/h10,12-13,16-17H,2-9,11,14-15,18-19H2,1H3/q+1.
What are the key properties of 3-pyridin-1-ium-1-ylpropyl dodecanoate?
3-pyridin-1-ium-1-ylpropyl dodecanoate has a molecular weight of 320.50 g/mol, XLogP of 4.83, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-1-ium-1-ylpropyl dodecanoate is sourced from PubChem (CID 11142817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).