2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid

C16H18NO3+ — CID 21333656

IUPAC2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid
SMILESCc1cccc(OCC[n+]2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-13-4-2-6-15(10-13)20-9-8-17-7-3-5-14(12-17)11-16(18)19/h2-7,10,12H,8-9,11H2,1H3/p+1
InChIKeyZQBOWSFTBZSOAH-UHFFFAOYSA-O
MW272.32 g/mol
LogP1.99
Rot. Bonds6

About 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid

2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid (PubChem CID 21333656) has the molecular formula C16H18NO3+ and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid
PubChem CID21333656
Molecular FormulaC16H18NO3+
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid
SMILESCc1cccc(OCC[n+]2cccc(CC(=O)O)c2)c1
InChIInChI=1S/C16H17NO3/c1-13-4-2-6-15(10-13)20-9-8-17-7-3-5-14(12-17)11-16(18)19/h2-7,10,12H,8-9,11H2,1H3/p+1
InChIKeyZQBOWSFTBZSOAH-UHFFFAOYSA-O
XLogP1.99
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
CID 157324121
N-[2-(3-methylphenoxy)ethyl]-2-(3-methylphenyl)acetamide
CID 113099136
3-[2-(3-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180534
2-(3-octoxyphenyl)acetic acid
CID 11975056
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613
2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
CID 21333712
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid (CID 21333656) is 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid is Cc1cccc(OCC[n+]2cccc(CC(=O)O)c2)c1.
What is the InChIKey of 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid?
The InChIKey is ZQBOWSFTBZSOAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17NO3/c1-13-4-2-6-15(10-13)20-9-8-17-7-3-5-14(12-17)11-16(18)19/h2-7,10,12H,8-9,11H2,1H3/p+1.
What are the key properties of 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid?
2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid has a molecular weight of 272.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid is sourced from PubChem (CID 21333656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).