1-hexadecylpyridin-1-ium bromide

C21H38BrN — CID 8816

IUPAC1-hexadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
InChIKeyDVBJBNKEBPCGSY-UHFFFAOYSA-M
MW384.45 g/mol
LogP3.46
Rot. Bonds15

About 1-hexadecylpyridin-1-ium bromide

1-hexadecylpyridin-1-ium bromide (PubChem CID 8816) has the molecular formula C21H38BrN and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-hexadecylpyridin-1-ium bromide.

Molecular Properties

Compound Name1-hexadecylpyridin-1-ium bromide
PubChem CID8816
Molecular FormulaC21H38BrN
Molecular Weight384.45 g/mol
Exact Mass383.22
IUPAC Name1-hexadecylpyridin-1-ium bromide
SMILESCCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
InChIInChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1
InChIKeyDVBJBNKEBPCGSY-UHFFFAOYSA-M
XLogP3.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-hexadecylpyridin-1-ium bromide?
The IUPAC name of 1-hexadecylpyridin-1-ium bromide (CID 8816) is 1-hexadecylpyridin-1-ium bromide.
What is the SMILES notation for 1-hexadecylpyridin-1-ium bromide?
The canonical SMILES for 1-hexadecylpyridin-1-ium bromide is CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-].
What is the InChIKey of 1-hexadecylpyridin-1-ium bromide?
The InChIKey is DVBJBNKEBPCGSY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20-21H,2-14,16,19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-hexadecylpyridin-1-ium bromide?
1-hexadecylpyridin-1-ium bromide has a molecular weight of 384.45 g/mol, XLogP of 3.46, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecylpyridin-1-ium bromide is sourced from PubChem (CID 8816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).