2-(1-bromohexadecyl)pyridine;hydrate

C21H38BrNO — CID 175001127

IUPAC2-(1-bromohexadecyl)pyridine;hydrate
SMILESCCCCCCCCCCCCCCCC(Br)c1ccccn1.O
InChIInChI=1S/C21H36BrN.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-23-21;/h15-16,18-20H,2-14,17H2,1H3;1H2
InChIKeyFBXFBZPOGAWRGX-UHFFFAOYSA-N
MW400.45 g/mol
LogP7.17
Rot. Bonds15

About 2-(1-bromohexadecyl)pyridine;hydrate

2-(1-bromohexadecyl)pyridine;hydrate (PubChem CID 175001127) has the molecular formula C21H38BrNO and a molecular weight of 400.45 g/mol. Its IUPAC name is 2-(1-bromohexadecyl)pyridine;hydrate.

Molecular Properties

Compound Name2-(1-bromohexadecyl)pyridine;hydrate
PubChem CID175001127
Molecular FormulaC21H38BrNO
Molecular Weight400.45 g/mol
Exact Mass399.21
IUPAC Name2-(1-bromohexadecyl)pyridine;hydrate
SMILESCCCCCCCCCCCCCCCC(Br)c1ccccn1.O
InChIInChI=1S/C21H36BrN.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-23-21;/h15-16,18-20H,2-14,17H2,1H3;1H2
InChIKeyFBXFBZPOGAWRGX-UHFFFAOYSA-N
XLogP7.17
TPSA44.39 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-tridecan-6-ylpyridine
CID 139295924
2-decan-4-ylpyridine
CID 67882797
2-pentadecan-3-ylpyridine;hydrochloride
CID 175583895
1-pyridin-2-yloctylhydrazine
CID 105195796
N-ethyl-1-pyridin-2-ylnonan-1-amine
CID 62600129
2-pyridin-2-ylnonan-3-amine
CID 114753071
N-ethyl-1-pyridin-2-ylhexan-1-amine
CID 62600130
2-(2-bromodecyl)pyridine
CID 66452883
2-hexadecylpyridine;hydrate
CID 141211108
3-(1-bromoheptyl)pyridine
CID 140580722
N-(dipyridin-2-ylmethyl)pentan-1-amine
CID 123815817
3-pyridin-2-ylheptanenitrile
CID 70542151

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromohexadecyl)pyridine;hydrate?
The IUPAC name of 2-(1-bromohexadecyl)pyridine;hydrate (CID 175001127) is 2-(1-bromohexadecyl)pyridine;hydrate.
What is the SMILES notation for 2-(1-bromohexadecyl)pyridine;hydrate?
The canonical SMILES for 2-(1-bromohexadecyl)pyridine;hydrate is CCCCCCCCCCCCCCCC(Br)c1ccccn1.O.
What is the InChIKey of 2-(1-bromohexadecyl)pyridine;hydrate?
The InChIKey is FBXFBZPOGAWRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36BrN.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20(22)21-18-15-16-19-23-21;/h15-16,18-20H,2-14,17H2,1H3;1H2.
What are the key properties of 2-(1-bromohexadecyl)pyridine;hydrate?
2-(1-bromohexadecyl)pyridine;hydrate has a molecular weight of 400.45 g/mol, XLogP of 7.17, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromohexadecyl)pyridine;hydrate is sourced from PubChem (CID 175001127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).