11-pyridin-1-ium-1-ylundecanoic acid bromide

C16H26BrNO2 — CID 16682529

IUPAC11-pyridin-1-ium-1-ylundecanoic acid bromide
SMILESO=C(O)CCCCCCCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C16H25NO2.BrH/c18-16(19)12-8-5-3-1-2-4-6-9-13-17-14-10-7-11-15-17;/h7,10-11,14-15H,1-6,8-9,12-13H2;1H
InChIKeyRFMNWJMCVCWGDD-UHFFFAOYSA-N
MW344.29 g/mol
LogP0.57
Rot. Bonds11

About 11-pyridin-1-ium-1-ylundecanoic acid bromide

11-pyridin-1-ium-1-ylundecanoic acid bromide (PubChem CID 16682529) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 11-pyridin-1-ium-1-ylundecanoic acid bromide.

Molecular Properties

Compound Name11-pyridin-1-ium-1-ylundecanoic acid bromide
PubChem CID16682529
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name11-pyridin-1-ium-1-ylundecanoic acid bromide
SMILESO=C(O)CCCCCCCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C16H25NO2.BrH/c18-16(19)12-8-5-3-1-2-4-6-9-13-17-14-10-7-11-15-17;/h7,10-11,14-15H,1-6,8-9,12-13H2;1H
InChIKeyRFMNWJMCVCWGDD-UHFFFAOYSA-N
XLogP0.57
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-1-ium-1-ylundecanoic acid bromide?
The IUPAC name of 11-pyridin-1-ium-1-ylundecanoic acid bromide (CID 16682529) is 11-pyridin-1-ium-1-ylundecanoic acid bromide.
What is the SMILES notation for 11-pyridin-1-ium-1-ylundecanoic acid bromide?
The canonical SMILES for 11-pyridin-1-ium-1-ylundecanoic acid bromide is O=C(O)CCCCCCCCCC[n+]1ccccc1.[Br-].
What is the InChIKey of 11-pyridin-1-ium-1-ylundecanoic acid bromide?
The InChIKey is RFMNWJMCVCWGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2.BrH/c18-16(19)12-8-5-3-1-2-4-6-9-13-17-14-10-7-11-15-17;/h7,10-11,14-15H,1-6,8-9,12-13H2;1H.
What are the key properties of 11-pyridin-1-ium-1-ylundecanoic acid bromide?
11-pyridin-1-ium-1-ylundecanoic acid bromide has a molecular weight of 344.29 g/mol, XLogP of 0.57, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-1-ium-1-ylundecanoic acid bromide is sourced from PubChem (CID 16682529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).