3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid

C28H50NO2+ — CID 69480695

IUPAC3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)cc[n+](C)c1C
InChIInChI=1S/C28H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-25(2)29(3)24-23-27(26)28(30)31/h23-24H,4-22H2,1-3H3/p+1
InChIKeyOALJECHXMVNEOK-UHFFFAOYSA-O
MW432.71 g/mol
LogP8.10
Rot. Bonds20

About 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid

3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid (PubChem CID 69480695) has the molecular formula C28H50NO2+ and a molecular weight of 432.71 g/mol. Its IUPAC name is 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid
PubChem CID69480695
Molecular FormulaC28H50NO2+
Molecular Weight432.71 g/mol
Exact Mass432.38
IUPAC Name3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)cc[n+](C)c1C
InChIInChI=1S/C28H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-25(2)29(3)24-23-27(26)28(30)31/h23-24H,4-22H2,1-3H3/p+1
InChIKeyOALJECHXMVNEOK-UHFFFAOYSA-O
XLogP8.10
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.71
LogP ≤ 58.10
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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Related Compounds

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CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
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CID 122470238
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478588
2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478581
2,3-diheptyl-4-hydroxybenzoic acid
CID 69402262
4-hexadecyl-2-methylbenzoic acid
CID 57019926
3-heptadecyl-4-methylphthalic acid
CID 69470656
iron;1-octylnaphthalene-2-carboxylic acid
CID 159193184
sodium 3-carboxy-2-heptylphenolate
CID 101311071
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250

Frequently Asked Questions

What is the IUPAC name of 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid?
The IUPAC name of 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid (CID 69480695) is 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid.
What is the SMILES notation for 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid?
The canonical SMILES for 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid is CCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)cc[n+](C)c1C.
What is the InChIKey of 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid?
The InChIKey is OALJECHXMVNEOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H49NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-25(2)29(3)24-23-27(26)28(30)31/h23-24H,4-22H2,1-3H3/p+1.
What are the key properties of 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid?
3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid has a molecular weight of 432.71 g/mol, XLogP of 8.10, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid is sourced from PubChem (CID 69480695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).