(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide

C23H23N2O2+ — CID 8858653

IUPAC(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)Cc1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N2O2/c1-18(23(27)24(2)17-19-9-5-3-6-10-19)25-15-13-21(14-16-25)22(26)20-11-7-4-8-12-20/h3-16,18H,17H2,1-2H3/q+1/t18-/m0/s1
InChIKeyCXMLTXUVGODDMG-SFHVURJKSA-N
MW359.45 g/mol
LogP3.42
Rot. Bonds6

About (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide

(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide (PubChem CID 8858653) has the molecular formula C23H23N2O2+ and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide
PubChem CID8858653
Molecular FormulaC23H23N2O2+
Molecular Weight359.45 g/mol
Exact Mass359.18
IUPAC Name(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)Cc1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C23H23N2O2/c1-18(23(27)24(2)17-19-9-5-3-6-10-19)25-15-13-21(14-16-25)22(26)20-11-7-4-8-12-20/h3-16,18H,17H2,1-2H3/q+1/t18-/m0/s1
InChIKeyCXMLTXUVGODDMG-SFHVURJKSA-N
XLogP3.42
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide?
The IUPAC name of (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide (CID 8858653) is (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide.
What is the SMILES notation for (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide?
The canonical SMILES for (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide is C[C@@H](C(=O)N(C)Cc1ccccc1)[n+]1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide?
The InChIKey is CXMLTXUVGODDMG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23N2O2/c1-18(23(27)24(2)17-19-9-5-3-6-10-19)25-15-13-21(14-16-25)22(26)20-11-7-4-8-12-20/h3-16,18H,17H2,1-2H3/q+1/t18-/m0/s1.
What are the key properties of (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide?
(2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide has a molecular weight of 359.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzoylpyridin-1-ium-1-yl)-N-benzyl-N-methylpropanamide is sourced from PubChem (CID 8858653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).