1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide

C11H21Br3N+ — CID 174818728

IUPAC1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide
SMILESBr.Br.Br.CCCC[n+]1cc(C)cc(C)c1
InChIInChI=1S/C11H18N.3BrH/c1-4-5-6-12-8-10(2)7-11(3)9-12;;;/h7-9H,4-6H2,1-3H3;3*1H/q+1;;;
InChIKeyIYQXQWHMDAKIMV-UHFFFAOYSA-N
MW407.01 g/mol
LogP4.12
Rot. Bonds3

About 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide

1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide (PubChem CID 174818728) has the molecular formula C11H21Br3N+ and a molecular weight of 407.01 g/mol. Its IUPAC name is 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide.

Molecular Properties

Compound Name1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide
PubChem CID174818728
Molecular FormulaC11H21Br3N+
Molecular Weight407.01 g/mol
Exact Mass403.92
IUPAC Name1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide
SMILESBr.Br.Br.CCCC[n+]1cc(C)cc(C)c1
InChIInChI=1S/C11H18N.3BrH/c1-4-5-6-12-8-10(2)7-11(3)9-12;;;/h7-9H,4-6H2,1-3H3;3*1H/q+1;;;
InChIKeyIYQXQWHMDAKIMV-UHFFFAOYSA-N
XLogP4.12
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
CID 126960264
1-[4-(3,5-dimethylpyridin-1-ium-1-yl)butyl]-3,5-dimethylpyridin-1-ium;dihydrobromide
CID 126960257
1-[2-[2-[2-[2-(3,5-dimethylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]-3,5-dimethylpyridin-1-ium
CID 24742174
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-[3-[3-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]phenyl]propyl]-3,5-dimethylpyridin-1-ium
CID 69030085
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
10-(3,5-dimethylpyridin-1-ium-1-yl)decyl-ethyl-dimethylazanium
CID 11217194
1-butyl-3,5-dipropylpyridin-1-ium
CID 69395141
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
3,5-dibromo-1-decylpyridin-1-ium
CID 53315265
1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide?
The IUPAC name of 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide (CID 174818728) is 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide.
What is the SMILES notation for 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide?
The canonical SMILES for 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide is Br.Br.Br.CCCC[n+]1cc(C)cc(C)c1.
What is the InChIKey of 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide?
The InChIKey is IYQXQWHMDAKIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N.3BrH/c1-4-5-6-12-8-10(2)7-11(3)9-12;;;/h7-9H,4-6H2,1-3H3;3*1H/q+1;;;.
What are the key properties of 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide?
1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide has a molecular weight of 407.01 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,5-dimethylpyridin-1-ium;trihydrobromide is sourced from PubChem (CID 174818728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).