2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one

C16H24NO+ — CID 59733550

IUPAC2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one
SMILESCc1ccccc1C(=O)C(C)C[NH+]1CCCCC1
InChIInChI=1S/C16H23NO/c1-13-8-4-5-9-15(13)16(18)14(2)12-17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3/p+1
InChIKeySLHURUNVGOQZCC-UHFFFAOYSA-O
MW246.37 g/mol
LogP1.88
Rot. Bonds4

About 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one

2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one (PubChem CID 59733550) has the molecular formula C16H24NO+ and a molecular weight of 246.37 g/mol. Its IUPAC name is 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one.

Molecular Properties

Compound Name2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one
PubChem CID59733550
Molecular FormulaC16H24NO+
Molecular Weight246.37 g/mol
Exact Mass246.19
IUPAC Name2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one
SMILESCc1ccccc1C(=O)C(C)C[NH+]1CCCCC1
InChIInChI=1S/C16H23NO/c1-13-8-4-5-9-15(13)16(18)14(2)12-17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3/p+1
InChIKeySLHURUNVGOQZCC-UHFFFAOYSA-O
XLogP1.88
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one?
The IUPAC name of 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one (CID 59733550) is 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one.
What is the SMILES notation for 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one?
The canonical SMILES for 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one is Cc1ccccc1C(=O)C(C)C[NH+]1CCCCC1.
What is the InChIKey of 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one?
The InChIKey is SLHURUNVGOQZCC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO/c1-13-8-4-5-9-15(13)16(18)14(2)12-17-10-6-3-7-11-17/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3/p+1.
What are the key properties of 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one?
2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one has a molecular weight of 246.37 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylphenyl)-3-piperidin-1-ium-1-ylpropan-1-one is sourced from PubChem (CID 59733550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).