1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one

C12H22NO+ — CID 177140669

IUPAC1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one
SMILESCCC(=O)[N+]1=C(C)CC(C(C)C)CC1
InChIInChI=1S/C12H22NO/c1-5-12(14)13-7-6-11(9(2)3)8-10(13)4/h9,11H,5-8H2,1-4H3/q+1
InChIKeyTYORBPVYVYQFLP-UHFFFAOYSA-N
MW196.31 g/mol
LogP2.46
Rot. Bonds2

About 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one

1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one (PubChem CID 177140669) has the molecular formula C12H22NO+ and a molecular weight of 196.31 g/mol. Its IUPAC name is 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one
PubChem CID177140669
Molecular FormulaC12H22NO+
Molecular Weight196.31 g/mol
Exact Mass196.17
IUPAC Name1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one
SMILESCCC(=O)[N+]1=C(C)CC(C(C)C)CC1
InChIInChI=1S/C12H22NO/c1-5-12(14)13-7-6-11(9(2)3)8-10(13)4/h9,11H,5-8H2,1-4H3/q+1
InChIKeyTYORBPVYVYQFLP-UHFFFAOYSA-N
XLogP2.46
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one?
The IUPAC name of 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one (CID 177140669) is 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one is CCC(=O)[N+]1=C(C)CC(C(C)C)CC1.
What is the InChIKey of 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one?
The InChIKey is TYORBPVYVYQFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22NO/c1-5-12(14)13-7-6-11(9(2)3)8-10(13)4/h9,11H,5-8H2,1-4H3/q+1.
What are the key properties of 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one?
1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one has a molecular weight of 196.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-propan-2-yl-2,3,4,5-tetrahydropyridin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 177140669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).