1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid

C15H16NO4+ — CID 3420596

IUPAC1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](CC(O)COc2ccccc2)c1
InChIInChI=1S/C15H15NO4/c17-13(11-20-14-6-2-1-3-7-14)10-16-8-4-5-12(9-16)15(18)19/h1-9,13,17H,10-11H2/p+1
InChIKeyJLQRDTRWVPFQIV-UHFFFAOYSA-O
MW274.30 g/mol
LogP1.11
Rot. Bonds6

About 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid

1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid (PubChem CID 3420596) has the molecular formula C15H16NO4+ and a molecular weight of 274.30 g/mol. Its IUPAC name is 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid
PubChem CID3420596
Molecular FormulaC15H16NO4+
Molecular Weight274.30 g/mol
Exact Mass274.11
IUPAC Name1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid
SMILESO=C(O)c1ccc[n+](CC(O)COc2ccccc2)c1
InChIInChI=1S/C15H15NO4/c17-13(11-20-14-6-2-1-3-7-14)10-16-8-4-5-12(9-16)15(18)19/h1-9,13,17H,10-11H2/p+1
InChIKeyJLQRDTRWVPFQIV-UHFFFAOYSA-O
XLogP1.11
TPSA70.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;1-phenoxypropan-2-ol
CID 70185912
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
(4-fluorophenyl)-[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]methanone
CID 70457876
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
[4-[2-hydroxy-3-(4-phenylpyridin-1-ium-1-yl)propoxy]phenyl]-(4-nitrophenyl)methanone
CID 3065531
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
3-phenoxypropane-1,2-diol
CID 158587241
2-hydroxy-3-phenoxypropanoic acid
CID 67592895
3-phenoxypropane-1,2-diol
CID 10857
3-[(2S)-2-hydroxy-3-methoxypropoxy]benzoic acid
CID 93020031
1-[(3-methoxyphenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 69331585
actinium;3-phenoxypropane-1,2-diol
CID 22981458

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid (CID 3420596) is 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid is O=C(O)c1ccc[n+](CC(O)COc2ccccc2)c1.
What is the InChIKey of 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid?
The InChIKey is JLQRDTRWVPFQIV-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15NO4/c17-13(11-20-14-6-2-1-3-7-14)10-16-8-4-5-12(9-16)15(18)19/h1-9,13,17H,10-11H2/p+1.
What are the key properties of 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid?
1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid has a molecular weight of 274.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-phenoxypropyl)pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 3420596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).