4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine

C14H16N2O3 — CID 139147116

IUPAC4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[nH+]cc1.O=C(O)c1ccc([O-])cc1
InChIInChI=1S/C7H10N2.C7H6O3/c1-9(2)7-3-5-8-6-4-7;8-6-3-1-5(2-4-6)7(9)10/h3-6H,1-2H3;1-4,8H,(H,9,10)
InChIKeyHMGOMTKIEOFSRV-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.03
Rot. Bonds2

About 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine

4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 139147116) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine
PubChem CID139147116
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[nH+]cc1.O=C(O)c1ccc([O-])cc1
InChIInChI=1S/C7H10N2.C7H6O3/c1-9(2)7-3-5-8-6-4-7;8-6-3-1-5(2-4-6)7(9)10/h3-6H,1-2H3;1-4,8H,(H,9,10)
InChIKeyHMGOMTKIEOFSRV-UHFFFAOYSA-N
XLogP1.03
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 69397190
CID 69397190
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
zinc bis(4-carboxyphenolate)
CID 54710984
calcium bis(4-carboxyphenolate)
CID 54686127
disodium;4-carboxyphenolate;chloride
CID 67831495
dipotassium;4-carboxyphenolate;carbonate
CID 139243114
4-aminobenzoic acid;4-N,4-N-dimethylbenzene-1,4-diamine
CID 144734736
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
2-[bis(2-hydroxypropan-2-yl)amino]propan-2-ol;4-(dimethylamino)benzoic acid
CID 174923896
4-(dimethylamino)benzoic acid;ethoxyethane
CID 69006892
azane;N,N-dimethylformamide;terephthalic acid
CID 174728158
N,N-dimethylpyridin-1-ium-4-carboxamide
CID 76541174

Frequently Asked Questions

What is the IUPAC name of 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine?
The IUPAC name of 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine (CID 139147116) is 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[nH+]cc1.O=C(O)c1ccc([O-])cc1.
What is the InChIKey of 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is HMGOMTKIEOFSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C7H6O3/c1-9(2)7-3-5-8-6-4-7;8-6-3-1-5(2-4-6)7(9)10/h3-6H,1-2H3;1-4,8H,(H,9,10).
What are the key properties of 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine?
4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 260.29 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxyphenolate;N,N-dimethylpyridin-1-ium-4-amine is sourced from PubChem (CID 139147116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).