3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide

C11H16BrNO — CID 14592567

IUPAC3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide
SMILESCC(C)(C)C(=O)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C11H16NO.BrH/c1-11(2,3)10(13)9-12-7-5-4-6-8-12;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyBOXRBPGCMZSLEH-UHFFFAOYSA-M
MW258.16 g/mol
LogP-1.41
Rot. Bonds2

About 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide

3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide (PubChem CID 14592567) has the molecular formula C11H16BrNO and a molecular weight of 258.16 g/mol. Its IUPAC name is 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide.

Molecular Properties

Compound Name3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide
PubChem CID14592567
Molecular FormulaC11H16BrNO
Molecular Weight258.16 g/mol
Exact Mass257.04
IUPAC Name3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide
SMILESCC(C)(C)C(=O)C[n+]1ccccc1.[Br-]
InChIInChI=1S/C11H16NO.BrH/c1-11(2,3)10(13)9-12-7-5-4-6-8-12;/h4-8H,9H2,1-3H3;1H/q+1;/p-1
InChIKeyBOXRBPGCMZSLEH-UHFFFAOYSA-M
XLogP-1.41
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 5-1.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide?
The IUPAC name of 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide (CID 14592567) is 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide.
What is the SMILES notation for 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide?
The canonical SMILES for 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide is CC(C)(C)C(=O)C[n+]1ccccc1.[Br-].
What is the InChIKey of 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide?
The InChIKey is BOXRBPGCMZSLEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16NO.BrH/c1-11(2,3)10(13)9-12-7-5-4-6-8-12;/h4-8H,9H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide?
3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide has a molecular weight of 258.16 g/mol, XLogP of -1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-pyridin-1-ium-1-ylbutan-2-one bromide is sourced from PubChem (CID 14592567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).