2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid

C27H48NO2+ — CID 69478588

IUPAC2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc[n+]1C
InChIInChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-25(27(29)30)22-21-24-28(26)2/h21-22,24H,3-20,23H2,1-2H3/p+1
InChIKeyQAPNWHWOFXCCHG-UHFFFAOYSA-O
MW418.69 g/mol
LogP7.79
Rot. Bonds20

About 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid

2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid (PubChem CID 69478588) has the molecular formula C27H48NO2+ and a molecular weight of 418.69 g/mol. Its IUPAC name is 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid
PubChem CID69478588
Molecular FormulaC27H48NO2+
Molecular Weight418.69 g/mol
Exact Mass418.37
IUPAC Name2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc[n+]1C
InChIInChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-25(27(29)30)22-21-24-28(26)2/h21-22,24H,3-20,23H2,1-2H3/p+1
InChIKeyQAPNWHWOFXCCHG-UHFFFAOYSA-O
XLogP7.79
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 57.79
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

2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478581
1-methyl-2,3-dioctadecylpyridin-1-ium
CID 90933587
decane;phthalic acid
CID 158763790
3-icosyl-1,2-dimethylpyridin-1-ium-4-carboxylic acid
CID 69480695
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
3-tetradecylphthalic acid
CID 22912670
3-dodecylphthalic acid
CID 19855185
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
2,3-di(icosyl)terephthalic acid
CID 89482295
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193

Frequently Asked Questions

What is the IUPAC name of 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid?
The IUPAC name of 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid (CID 69478588) is 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid is CCCCCCCCCCCCCCCCCCCCc1c(C(=O)O)ccc[n+]1C.
What is the InChIKey of 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid?
The InChIKey is QAPNWHWOFXCCHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H47NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-25(27(29)30)22-21-24-28(26)2/h21-22,24H,3-20,23H2,1-2H3/p+1.
What are the key properties of 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid?
2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid has a molecular weight of 418.69 g/mol, XLogP of 7.79, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-icosyl-1-methylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 69478588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).