12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid

C18H30NO2+ — CID 69480324

IUPAC12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
SMILESC[n+]1ccccc1CCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H29NO2/c1-19-16-12-11-14-17(19)13-9-7-5-3-2-4-6-8-10-15-18(20)21/h11-12,14,16H,2-10,13,15H2,1H3/p+1
InChIKeyYIUNLVRYJBZAPN-UHFFFAOYSA-O
MW292.44 g/mol
LogP4.04
Rot. Bonds12

About 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid

12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid (PubChem CID 69480324) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid.

Molecular Properties

Compound Name12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
PubChem CID69480324
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
SMILESC[n+]1ccccc1CCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H29NO2/c1-19-16-12-11-14-17(19)13-9-7-5-3-2-4-6-8-10-15-18(20)21/h11-12,14,16H,2-10,13,15H2,1H3/p+1
InChIKeyYIUNLVRYJBZAPN-UHFFFAOYSA-O
XLogP4.04
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.04
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

19-(1-methylpyridin-1-ium-2-yl)nonadecanoate
CID 172805806
1-methyl-2-[3-(1-methylpyridin-1-ium-2-yl)propyl]pyridin-1-ium
CID 58017438
1-methyl-2-tetradecylpyridin-1-ium bromide
CID 57359904
11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid
CID 69477351
15-phenylpentadecanoic acid
CID 2737151
N-[2-(1-methylpyridin-1-ium-2-yl)ethyl]-2-oxooctadecanamide iodide
CID 11214900
1-methyl-2-(4-methylpentyl)pyridin-1-ium
CID 58357284
18-(2-methyl-3-phenyl-1H-imidazol-3-ium-4-yl)octadecanoic acid
CID 69480142
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
1-(1-methylpyridin-1-ium-2-yl)propan-2-one;hydrobromide
CID 126957614

Frequently Asked Questions

What is the IUPAC name of 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid?
The IUPAC name of 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid (CID 69480324) is 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid.
What is the SMILES notation for 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid?
The canonical SMILES for 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid is C[n+]1ccccc1CCCCCCCCCCCC(=O)O.
What is the InChIKey of 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid?
The InChIKey is YIUNLVRYJBZAPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO2/c1-19-16-12-11-14-17(19)13-9-7-5-3-2-4-6-8-10-15-18(20)21/h11-12,14,16H,2-10,13,15H2,1H3/p+1.
What are the key properties of 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid?
12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid has a molecular weight of 292.44 g/mol, XLogP of 4.04, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid is sourced from PubChem (CID 69480324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).