1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid

C14H22NO3+ — CID 58571820

IUPAC1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid
SMILESCCCCC(CC)CO[n+]1ccccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-5-8-12(4-2)11-18-15-10-7-6-9-13(15)14(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3/p+1
InChIKeyGSTLPTWGMOKRAT-UHFFFAOYSA-O
MW252.33 g/mol
LogP2.32
Rot. Bonds8

About 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid

1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid (PubChem CID 58571820) has the molecular formula C14H22NO3+ and a molecular weight of 252.33 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid
PubChem CID58571820
Molecular FormulaC14H22NO3+
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid
SMILESCCCCC(CC)CO[n+]1ccccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-5-8-12(4-2)11-18-15-10-7-6-9-13(15)14(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3/p+1
InChIKeyGSTLPTWGMOKRAT-UHFFFAOYSA-O
XLogP2.32
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.32
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

1-(2-ethylhexoxy)-4-phenylquinolin-1-ium
CID 58091757
1-(2-ethylhexoxy)benzo[h]quinolin-1-ium
CID 59705415
benzoic acid;2-ethylhexyl benzoate
CID 90214866
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
5-(2-ethylhexoxy)phenanthridin-5-ium
CID 59705430
4-ethyl-1-phenyloctan-1-one
CID 63399594
2-ethylhexyl 2-hydroxy-3-phenylpropanoate
CID 56974943
benzoic acid;2-ethylhexyl 2-hydroxyoctadecanoate
CID 69493926
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
2-ethylhexoxy(phenyl)phosphinic acid
CID 14299722
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
2-(2-ethylhexoxy)acetic acid
CID 11651287

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid?
The IUPAC name of 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid (CID 58571820) is 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid?
The canonical SMILES for 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid is CCCCC(CC)CO[n+]1ccccc1C(=O)O.
What is the InChIKey of 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid?
The InChIKey is GSTLPTWGMOKRAT-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO3/c1-3-5-8-12(4-2)11-18-15-10-7-6-9-13(15)14(16)17/h6-7,9-10,12H,3-5,8,11H2,1-2H3/p+1.
What are the key properties of 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid?
1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid has a molecular weight of 252.33 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid is sourced from PubChem (CID 58571820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).