3-bromo-1-butylpyridin-1-ium iodide

C9H13BrIN — CID 139697439

IUPAC3-bromo-1-butylpyridin-1-ium iodide
SMILESCCCC[n+]1cccc(Br)c1.[I-]
InChIInChI=1S/C9H13BrN.HI/c1-2-3-6-11-7-4-5-9(10)8-11;/h4-5,7-8H,2-3,6H2,1H3;1H/q+1;/p-1
InChIKeyIRUPHZKZXSFRHJ-UHFFFAOYSA-M
MW342.02 g/mol
LogP-0.46
Rot. Bonds3

About 3-bromo-1-butylpyridin-1-ium iodide

3-bromo-1-butylpyridin-1-ium iodide (PubChem CID 139697439) has the molecular formula C9H13BrIN and a molecular weight of 342.02 g/mol. Its IUPAC name is 3-bromo-1-butylpyridin-1-ium iodide.

Molecular Properties

Compound Name3-bromo-1-butylpyridin-1-ium iodide
PubChem CID139697439
Molecular FormulaC9H13BrIN
Molecular Weight342.02 g/mol
Exact Mass340.93
IUPAC Name3-bromo-1-butylpyridin-1-ium iodide
SMILESCCCC[n+]1cccc(Br)c1.[I-]
InChIInChI=1S/C9H13BrN.HI/c1-2-3-6-11-7-4-5-9(10)8-11;/h4-5,7-8H,2-3,6H2,1H3;1H/q+1;/p-1
InChIKeyIRUPHZKZXSFRHJ-UHFFFAOYSA-M
XLogP-0.46
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.02
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-1-hexadecylpyridin-1-ium bromide
CID 129286173
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-ethylpyridin-1-ium
CID 66672600
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
1-butyl-3-pentylpyridin-1-ium
CID 11845919
3-bromo-1-(octylsulfanylmethyl)pyridin-1-ium chloride
CID 71409676
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
1-butyl-3-ethylpyridin-1-ium hexafluorophosphate
CID 140627235
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-butylpyridin-1-ium iodide?
The IUPAC name of 3-bromo-1-butylpyridin-1-ium iodide (CID 139697439) is 3-bromo-1-butylpyridin-1-ium iodide.
What is the SMILES notation for 3-bromo-1-butylpyridin-1-ium iodide?
The canonical SMILES for 3-bromo-1-butylpyridin-1-ium iodide is CCCC[n+]1cccc(Br)c1.[I-].
What is the InChIKey of 3-bromo-1-butylpyridin-1-ium iodide?
The InChIKey is IRUPHZKZXSFRHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13BrN.HI/c1-2-3-6-11-7-4-5-9(10)8-11;/h4-5,7-8H,2-3,6H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-bromo-1-butylpyridin-1-ium iodide?
3-bromo-1-butylpyridin-1-ium iodide has a molecular weight of 342.02 g/mol, XLogP of -0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-butylpyridin-1-ium iodide is sourced from PubChem (CID 139697439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).