5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid

C17H20NO2+ — CID 69480690

IUPAC5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
SMILESCc1c(CCCCC(=O)O)ccc[n+]1-c1ccccc1
InChIInChI=1S/C17H19NO2/c1-14-15(8-5-6-12-17(19)20)9-7-13-18(14)16-10-3-2-4-11-16/h2-4,7,9-11,13H,5-6,8,12H2,1H3/p+1
InChIKeyMTHFNWHSGUNKRK-UHFFFAOYSA-O
MW270.35 g/mol
LogP3.07
Rot. Bonds6

About 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid

5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid (PubChem CID 69480690) has the molecular formula C17H20NO2+ and a molecular weight of 270.35 g/mol. Its IUPAC name is 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid.

Molecular Properties

Compound Name5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
PubChem CID69480690
Molecular FormulaC17H20NO2+
Molecular Weight270.35 g/mol
Exact Mass270.15
IUPAC Name5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
SMILESCc1c(CCCCC(=O)O)ccc[n+]1-c1ccccc1
InChIInChI=1S/C17H19NO2/c1-14-15(8-5-6-12-17(19)20)9-7-13-18(14)16-10-3-2-4-11-16/h2-4,7,9-11,13H,5-6,8,12H2,1H3/p+1
InChIKeyMTHFNWHSGUNKRK-UHFFFAOYSA-O
XLogP3.07
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid?
The IUPAC name of 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid (CID 69480690) is 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid.
What is the SMILES notation for 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid?
The canonical SMILES for 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid is Cc1c(CCCCC(=O)O)ccc[n+]1-c1ccccc1.
What is the InChIKey of 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid?
The InChIKey is MTHFNWHSGUNKRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19NO2/c1-14-15(8-5-6-12-17(19)20)9-7-13-18(14)16-10-3-2-4-11-16/h2-4,7,9-11,13H,5-6,8,12H2,1H3/p+1.
What are the key properties of 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid?
5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid has a molecular weight of 270.35 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid is sourced from PubChem (CID 69480690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).