2-hexadecylpyridine;hydrate

C21H39NO — CID 141211108

IUPAC2-hexadecylpyridine;hydrate
SMILESCCCCCCCCCCCCCCCCc1ccccn1.O
InChIInChI=1S/C21H37N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22-21;/h16-17,19-20H,2-15,18H2,1H3;1H2
InChIKeyRCZFWLXVUPGJEQ-UHFFFAOYSA-N
MW321.55 g/mol
LogP6.28
Rot. Bonds15

About 2-hexadecylpyridine;hydrate

2-hexadecylpyridine;hydrate (PubChem CID 141211108) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is 2-hexadecylpyridine;hydrate.

Molecular Properties

Compound Name2-hexadecylpyridine;hydrate
PubChem CID141211108
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Name2-hexadecylpyridine;hydrate
SMILESCCCCCCCCCCCCCCCCc1ccccn1.O
InChIInChI=1S/C21H37N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22-21;/h16-17,19-20H,2-15,18H2,1H3;1H2
InChIKeyRCZFWLXVUPGJEQ-UHFFFAOYSA-N
XLogP6.28
TPSA44.39 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.28
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

2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
azanium;2-tetradecylpyridine;bromide
CID 157411341
chromium;2-pentylpyridine;hydrochloride
CID 175220071
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
hydroxymethanone;2-undecylpyridine;zinc
CID 87363330
2-hexylpyridine;nitric acid
CID 174876958
1-dodecylpyridin-1-ium;2-hexadecylpyridine
CID 175400834
2-(2-hexylsulfanylethyl)pyridine
CID 95562090
2-methylpyridine;2-(12-pyridin-2-yldodecyl)pyridine
CID 158040240
2-(7-phenylheptyl)pyridine
CID 54510986
9-pyridin-2-ylnonan-1-ol
CID 12680899

Frequently Asked Questions

What is the IUPAC name of 2-hexadecylpyridine;hydrate?
The IUPAC name of 2-hexadecylpyridine;hydrate (CID 141211108) is 2-hexadecylpyridine;hydrate.
What is the SMILES notation for 2-hexadecylpyridine;hydrate?
The canonical SMILES for 2-hexadecylpyridine;hydrate is CCCCCCCCCCCCCCCCc1ccccn1.O.
What is the InChIKey of 2-hexadecylpyridine;hydrate?
The InChIKey is RCZFWLXVUPGJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-22-21;/h16-17,19-20H,2-15,18H2,1H3;1H2.
What are the key properties of 2-hexadecylpyridine;hydrate?
2-hexadecylpyridine;hydrate has a molecular weight of 321.55 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecylpyridine;hydrate is sourced from PubChem (CID 141211108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).