3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one

C12H18NO+ — CID 87271110

IUPAC3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
SMILESCc1cccc[n+]1CC(=O)C(C)(C)C
InChIInChI=1S/C12H18NO/c1-10-7-5-6-8-13(10)9-11(14)12(2,3)4/h5-8H,9H2,1-4H3/q+1
InChIKeyMCMKLYYDYBQDRA-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.90
Rot. Bonds2

About 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one

3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one (PubChem CID 87271110) has the molecular formula C12H18NO+ and a molecular weight of 192.28 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
PubChem CID87271110
Molecular FormulaC12H18NO+
Molecular Weight192.28 g/mol
Exact Mass192.14
IUPAC Name3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one
SMILESCc1cccc[n+]1CC(=O)C(C)(C)C
InChIInChI=1S/C12H18NO/c1-10-7-5-6-8-13(10)9-11(14)12(2,3)4/h5-8H,9H2,1-4H3/q+1
InChIKeyMCMKLYYDYBQDRA-UHFFFAOYSA-N
XLogP1.90
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.90
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-(2-methylpyridin-1-ium-1-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one (CID 87271110) is 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one is Cc1cccc[n+]1CC(=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one?
The InChIKey is MCMKLYYDYBQDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO/c1-10-7-5-6-8-13(10)9-11(14)12(2,3)4/h5-8H,9H2,1-4H3/q+1.
What are the key properties of 3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one?
3,3-dimethyl-1-(2-methylpyridin-1-ium-1-yl)butan-2-one has a molecular weight of 192.28 g/mol, XLogP of 1.90, 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-(2-methylpyridin-1-ium-1-yl)butan-2-one is sourced from PubChem (CID 87271110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).