(4-carboxyphenyl)-ethyl-dimethylazanium

C11H16NO2+ — CID 22725926

IUPAC(4-carboxyphenyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15NO2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h5-8H,4H2,1-3H3/p+1
InChIKeyYEBSVUPEZZOICJ-UHFFFAOYSA-O
MW194.25 g/mol
LogP1.97
Rot. Bonds3

About (4-carboxyphenyl)-ethyl-dimethylazanium

(4-carboxyphenyl)-ethyl-dimethylazanium (PubChem CID 22725926) has the molecular formula C11H16NO2+ and a molecular weight of 194.25 g/mol. Its IUPAC name is (4-carboxyphenyl)-ethyl-dimethylazanium.

Molecular Properties

Compound Name(4-carboxyphenyl)-ethyl-dimethylazanium
PubChem CID22725926
Molecular FormulaC11H16NO2+
Molecular Weight194.25 g/mol
Exact Mass194.12
IUPAC Name(4-carboxyphenyl)-ethyl-dimethylazanium
SMILESCC[N+](C)(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15NO2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h5-8H,4H2,1-3H3/p+1
InChIKeyYEBSVUPEZZOICJ-UHFFFAOYSA-O
XLogP1.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-carboxyphenyl)-triethylazanium
CID 71001795
(3-carboxyphenyl)-ethyl-dimethylazanium iodide
CID 71374045
(4-carboxyphenyl)-trimethylazanium bromide
CID 2828377
propanoic acid;terephthalic acid
CID 158352815
cobalt;nickel;terephthalic acid
CID 175016500
terephthalic acid
CID 160582437
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
acetic acid;cobalt;manganese;terephthalic acid
CID 174955175
acetic acid;terephthalic acid
CID 158530154
terephthalic acid;dihydrofluoride
CID 70485309
bismuthane;terephthalic acid
CID 173299583
chromium;terephthalic acid
CID 87187082

Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenyl)-ethyl-dimethylazanium?
The IUPAC name of (4-carboxyphenyl)-ethyl-dimethylazanium (CID 22725926) is (4-carboxyphenyl)-ethyl-dimethylazanium.
What is the SMILES notation for (4-carboxyphenyl)-ethyl-dimethylazanium?
The canonical SMILES for (4-carboxyphenyl)-ethyl-dimethylazanium is CC[N+](C)(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of (4-carboxyphenyl)-ethyl-dimethylazanium?
The InChIKey is YEBSVUPEZZOICJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15NO2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h5-8H,4H2,1-3H3/p+1.
What are the key properties of (4-carboxyphenyl)-ethyl-dimethylazanium?
(4-carboxyphenyl)-ethyl-dimethylazanium has a molecular weight of 194.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenyl)-ethyl-dimethylazanium is sourced from PubChem (CID 22725926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).