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

C19H32NO2+ — CID 69478581

IUPAC2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid
SMILESCCCCCCCCCCCCc1c(C(=O)O)ccc[n+]1C
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15-18-17(19(21)22)14-13-16-20(18)2/h13-14,16H,3-12,15H2,1-2H3/p+1
InChIKeyCINCEGLHKIWIAM-UHFFFAOYSA-O
MW306.47 g/mol
LogP4.67
Rot. Bonds12

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

2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid (PubChem CID 69478581) has the molecular formula C19H32NO2+ and a molecular weight of 306.47 g/mol. Its IUPAC name is 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid
PubChem CID69478581
Molecular FormulaC19H32NO2+
Molecular Weight306.47 g/mol
Exact Mass306.24
IUPAC Name2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid
SMILESCCCCCCCCCCCCc1c(C(=O)O)ccc[n+]1C
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15-18-17(19(21)22)14-13-16-20(18)2/h13-14,16H,3-12,15H2,1-2H3/p+1
InChIKeyCINCEGLHKIWIAM-UHFFFAOYSA-O
XLogP4.67
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.67
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-icosyl-1-methylpyridin-1-ium-3-carboxylic acid
CID 69478588
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-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
2,3-di(icosyl)terephthalic acid
CID 89482295

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid?
The IUPAC name of 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid (CID 69478581) is 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid is CCCCCCCCCCCCc1c(C(=O)O)ccc[n+]1C.
What is the InChIKey of 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid?
The InChIKey is CINCEGLHKIWIAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15-18-17(19(21)22)14-13-16-20(18)2/h13-14,16H,3-12,15H2,1-2H3/p+1.
What are the key properties of 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid?
2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid has a molecular weight of 306.47 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-1-methylpyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 69478581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).