[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone

C15H17N2O+ — CID 102587595

IUPAC[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone
SMILESCCN(C)c1cc[n+](C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17N2O/c1-3-16(2)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/q+1
InChIKeyQRHYPKHLWPXNFM-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.12
Rot. Bonds3

About [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone

[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone (PubChem CID 102587595) has the molecular formula C15H17N2O+ and a molecular weight of 241.31 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone
PubChem CID102587595
Molecular FormulaC15H17N2O+
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone
SMILESCCN(C)c1cc[n+](C(=O)c2ccccc2)cc1
InChIInChI=1S/C15H17N2O/c1-3-16(2)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/q+1
InChIKeyQRHYPKHLWPXNFM-UHFFFAOYSA-N
XLogP2.12
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone?
The IUPAC name of [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone (CID 102587595) is [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone?
The canonical SMILES for [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone is CCN(C)c1cc[n+](C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone?
The InChIKey is QRHYPKHLWPXNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O/c1-3-16(2)14-9-11-17(12-10-14)15(18)13-7-5-4-6-8-13/h4-12H,3H2,1-2H3/q+1.
What are the key properties of [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone?
[4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone has a molecular weight of 241.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]pyridin-1-ium-1-yl]-phenylmethanone is sourced from PubChem (CID 102587595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).