5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide

C11H14BrN — CID 15811964

IUPAC5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide
SMILESC=CC[n+]1cc(C=C)ccc1C.[Br-]
InChIInChI=1S/C11H14N.BrH/c1-4-8-12-9-11(5-2)7-6-10(12)3;/h4-7,9H,1-2,8H2,3H3;1H/q+1;/p-1
InChIKeyUMBQFFNAMXHYHA-UHFFFAOYSA-M
MW240.14 g/mol
LogP-0.88
Rot. Bonds3

About 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide

5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide (PubChem CID 15811964) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide.

Molecular Properties

Compound Name5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide
PubChem CID15811964
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide
SMILESC=CC[n+]1cc(C=C)ccc1C.[Br-]
InChIInChI=1S/C11H14N.BrH/c1-4-8-12-9-11(5-2)7-6-10(12)3;/h4-7,9H,1-2,8H2,3H3;1H/q+1;/p-1
InChIKeyUMBQFFNAMXHYHA-UHFFFAOYSA-M
XLogP-0.88
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide?
The IUPAC name of 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide (CID 15811964) is 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide.
What is the SMILES notation for 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide?
The canonical SMILES for 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide is C=CC[n+]1cc(C=C)ccc1C.[Br-].
What is the InChIKey of 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide?
The InChIKey is UMBQFFNAMXHYHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N.BrH/c1-4-8-12-9-11(5-2)7-6-10(12)3;/h4-7,9H,1-2,8H2,3H3;1H/q+1;/p-1.
What are the key properties of 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide?
5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide has a molecular weight of 240.14 g/mol, XLogP of -0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-methyl-1-prop-2-enylpyridin-1-ium bromide is sourced from PubChem (CID 15811964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).