11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid

C18H30NO2+ — CID 69477351

IUPAC11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid
SMILESCc1c(CCCCCCCCCCC(=O)O)ccc[n+]1C
InChIInChI=1S/C18H29NO2/c1-16-17(13-11-15-19(16)2)12-9-7-5-3-4-6-8-10-14-18(20)21/h11,13,15H,3-10,12,14H2,1-2H3/p+1
InChIKeyUBWPOOBMLOTIPU-UHFFFAOYSA-O
MW292.44 g/mol
LogP3.96
Rot. Bonds11

About 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid

11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid (PubChem CID 69477351) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid.

Molecular Properties

Compound Name11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid
PubChem CID69477351
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid
SMILESCc1c(CCCCCCCCCCC(=O)O)ccc[n+]1C
InChIInChI=1S/C18H29NO2/c1-16-17(13-11-15-19(16)2)12-9-7-5-3-4-6-8-10-14-18(20)21/h11,13,15H,3-10,12,14H2,1-2H3/p+1
InChIKeyUBWPOOBMLOTIPU-UHFFFAOYSA-O
XLogP3.96
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.96
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

5-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentanoic acid
CID 69480690
12-(1-methylpyridin-1-ium-2-yl)dodecanoic acid
CID 69480324
19-(2-methyl-1-phenylpyridin-1-ium-3-yl)nonadecanoate
CID 172817998
15-(2-methyl-1-phenylpyridin-1-ium-3-yl)pentadecanoate
CID 172746640
10-[2-(9-carboxynonyl)-3-pentylphenyl]decanoic acid
CID 152622243
10-[2-(9-carboxynonyl)-3-heptylphenyl]decanoic acid
CID 151550347
16-(2-hydroxyphenyl)hexadecanoic acid
CID 118366934
2-(17-carboxyheptadecyl)benzoic acid
CID 19770577
16-(2-chlorophenyl)hexadecanoic acid
CID 174356057
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
9-[3-tert-butyl-2-(8-carboxyoctyl)phenyl]nonanoic acid
CID 151072261
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314

Frequently Asked Questions

What is the IUPAC name of 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid?
The IUPAC name of 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid (CID 69477351) is 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid.
What is the SMILES notation for 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid?
The canonical SMILES for 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid is Cc1c(CCCCCCCCCCC(=O)O)ccc[n+]1C.
What is the InChIKey of 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid?
The InChIKey is UBWPOOBMLOTIPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29NO2/c1-16-17(13-11-15-19(16)2)12-9-7-5-3-4-6-8-10-14-18(20)21/h11,13,15H,3-10,12,14H2,1-2H3/p+1.
What are the key properties of 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid?
11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid has a molecular weight of 292.44 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,2-dimethylpyridin-1-ium-3-yl)undecanoic acid is sourced from PubChem (CID 69477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).