1-hexadecyl-2H-pyridine;hydrobromide

C21H40BrN — CID 70541737

IUPAC1-hexadecyl-2H-pyridine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCN1C=CC=CC1
InChIInChI=1S/C21H39N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20H,2-14,16,19,21H2,1H3;1H
InChIKeyPNGBABUCXWQOGT-UHFFFAOYSA-N
MW386.46 g/mol
LogP7.43
Rot. Bonds15

About 1-hexadecyl-2H-pyridine;hydrobromide

1-hexadecyl-2H-pyridine;hydrobromide (PubChem CID 70541737) has the molecular formula C21H40BrN and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-hexadecyl-2H-pyridine;hydrobromide.

Molecular Properties

Compound Name1-hexadecyl-2H-pyridine;hydrobromide
PubChem CID70541737
Molecular FormulaC21H40BrN
Molecular Weight386.46 g/mol
Exact Mass385.23
IUPAC Name1-hexadecyl-2H-pyridine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCN1C=CC=CC1
InChIInChI=1S/C21H39N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20H,2-14,16,19,21H2,1H3;1H
InChIKeyPNGBABUCXWQOGT-UHFFFAOYSA-N
XLogP7.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.46
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tridecylazanium iodide
CID 122181924
dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]-tetradecylazanium iodide
CID 122181926
hexadecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181928
dodecyl-dimethyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181922
dimethyl-octadecyl-[(2E,4E,6E)-octa-2,4,6-trienyl]azanium iodide
CID 122181930
N-hexadecylpyridine
CID 14178862
N-dodecyl-N-methylpyridinium bromide
CID 18323155
1-Octylpyridine
CID 19876511
1-n-Dodecylpyridine
CID 23024641
N-octadecylpyridine
CID 23024642
N-decylpyridine
CID 70479842
1-Dodecyl-3-vinylpyridine
CID 129721744

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-2H-pyridine;hydrobromide?
The IUPAC name of 1-hexadecyl-2H-pyridine;hydrobromide (CID 70541737) is 1-hexadecyl-2H-pyridine;hydrobromide.
What is the SMILES notation for 1-hexadecyl-2H-pyridine;hydrobromide?
The canonical SMILES for 1-hexadecyl-2H-pyridine;hydrobromide is Br.CCCCCCCCCCCCCCCCN1C=CC=CC1.
What is the InChIKey of 1-hexadecyl-2H-pyridine;hydrobromide?
The InChIKey is PNGBABUCXWQOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22;/h15,17-18,20H,2-14,16,19,21H2,1H3;1H.
What are the key properties of 1-hexadecyl-2H-pyridine;hydrobromide?
1-hexadecyl-2H-pyridine;hydrobromide has a molecular weight of 386.46 g/mol, XLogP of 7.43, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2H-pyridine;hydrobromide is sourced from PubChem (CID 70541737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).