2-bromo-3-dodecylpyridine;hydrate

C17H30BrNO — CID 162319717

IUPAC2-bromo-3-dodecylpyridine;hydrate
SMILESCCCCCCCCCCCCc1cccnc1Br.O
InChIInChI=1S/C17H28BrN.H2O/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18;/h12,14-15H,2-11,13H2,1H3;1H2
InChIKeyOSHCMADDRWTGSK-UHFFFAOYSA-N
MW344.34 g/mol
LogP5.48
Rot. Bonds11

About 2-bromo-3-dodecylpyridine;hydrate

2-bromo-3-dodecylpyridine;hydrate (PubChem CID 162319717) has the molecular formula C17H30BrNO and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-bromo-3-dodecylpyridine;hydrate.

Molecular Properties

Compound Name2-bromo-3-dodecylpyridine;hydrate
PubChem CID162319717
Molecular FormulaC17H30BrNO
Molecular Weight344.34 g/mol
Exact Mass343.15
IUPAC Name2-bromo-3-dodecylpyridine;hydrate
SMILESCCCCCCCCCCCCc1cccnc1Br.O
InChIInChI=1S/C17H28BrN.H2O/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18;/h12,14-15H,2-11,13H2,1H3;1H2
InChIKeyOSHCMADDRWTGSK-UHFFFAOYSA-N
XLogP5.48
TPSA44.39 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-heptyl-2-methylpyridine
CID 134369519
2-chloro-3-dodecylpyridine
CID 54546812
2-methyl-3-tetradecylpyridine;hydrobromide
CID 175265585
3-dodecyl-2-methylpyridine;hydrochloride
CID 175157533
2-chloro-3-hexylpyridine
CID 54056214
2-chloro-3-pentylpyridine
CID 54505218
1,2-dihexylbenzene;hydrate
CID 172833093
2-dodecyl-3-ethylpyridine
CID 160514040
2-nonylpyrimidine
CID 23297050
1-dodecyl-2-hexylbenzene
CID 19371073
1,2-di(undecyl)benzene
CID 3019479
1-nonyl-2-pentylbenzene
CID 54050070

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-dodecylpyridine;hydrate?
The IUPAC name of 2-bromo-3-dodecylpyridine;hydrate (CID 162319717) is 2-bromo-3-dodecylpyridine;hydrate.
What is the SMILES notation for 2-bromo-3-dodecylpyridine;hydrate?
The canonical SMILES for 2-bromo-3-dodecylpyridine;hydrate is CCCCCCCCCCCCc1cccnc1Br.O.
What is the InChIKey of 2-bromo-3-dodecylpyridine;hydrate?
The InChIKey is OSHCMADDRWTGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN.H2O/c1-2-3-4-5-6-7-8-9-10-11-13-16-14-12-15-19-17(16)18;/h12,14-15H,2-11,13H2,1H3;1H2.
What are the key properties of 2-bromo-3-dodecylpyridine;hydrate?
2-bromo-3-dodecylpyridine;hydrate has a molecular weight of 344.34 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-dodecylpyridine;hydrate is sourced from PubChem (CID 162319717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).