2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid

C20H33N2O3+ — CID 121282813

IUPAC2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCC(=O)Nc1cc[n+](CC(=O)O)c(C)c1
InChIInChI=1S/C20H32N2O3/c1-3-4-5-6-7-8-9-10-11-12-19(23)21-18-13-14-22(16-20(24)25)17(2)15-18/h13-15H,3-12,16H2,1-2H3,(H,24,25)/p+1
InChIKeyJTPGPMKXBKTLSY-UHFFFAOYSA-O
MW349.50 g/mol
LogP4.23
Rot. Bonds13

About 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid

2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid (PubChem CID 121282813) has the molecular formula C20H33N2O3+ and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid
PubChem CID121282813
Molecular FormulaC20H33N2O3+
Molecular Weight349.50 g/mol
Exact Mass349.25
IUPAC Name2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCC(=O)Nc1cc[n+](CC(=O)O)c(C)c1
InChIInChI=1S/C20H32N2O3/c1-3-4-5-6-7-8-9-10-11-12-19(23)21-18-13-14-22(16-20(24)25)17(2)15-18/h13-15H,3-12,16H2,1-2H3,(H,24,25)/p+1
InChIKeyJTPGPMKXBKTLSY-UHFFFAOYSA-O
XLogP4.23
TPSA70.28 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

N-(4-hydroxy-3-methylphenyl)tetradecanamide
CID 91054297
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-(3-butyl-4-hydroxyphenyl)tetradecanamide
CID 142641305
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(3-fluoro-4-hydroxyphenyl)decanamide
CID 65426538
N-(3-hydroxyphenyl)nonadecanamide
CID 19039287
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
3,5-bis(dodecanoylamino)benzoic acid
CID 3575091
3,5-bis(tridecanoylamino)benzoic acid
CID 142485960

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid (CID 121282813) is 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid is CCCCCCCCCCCC(=O)Nc1cc[n+](CC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid?
The InChIKey is JTPGPMKXBKTLSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32N2O3/c1-3-4-5-6-7-8-9-10-11-12-19(23)21-18-13-14-22(16-20(24)25)17(2)15-18/h13-15H,3-12,16H2,1-2H3,(H,24,25)/p+1.
What are the key properties of 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid?
2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid has a molecular weight of 349.50 g/mol, XLogP of 4.23, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dodecanoylamino)-2-methylpyridin-1-ium-1-yl]acetic acid is sourced from PubChem (CID 121282813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).