(4-carboxyphenyl)-triethylazanium

C13H20NO2+ — CID 71001795

IUPAC(4-carboxyphenyl)-triethylazanium
SMILESCC[N+](CC)(CC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-4-14(5-2,6-3)12-9-7-11(8-10-12)13(15)16/h7-10H,4-6H2,1-3H3/p+1
InChIKeyCIOBRSMCRHCXQQ-UHFFFAOYSA-O
MW222.31 g/mol
LogP2.75
Rot. Bonds5

About (4-carboxyphenyl)-triethylazanium

(4-carboxyphenyl)-triethylazanium (PubChem CID 71001795) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is (4-carboxyphenyl)-triethylazanium.

Molecular Properties

Compound Name(4-carboxyphenyl)-triethylazanium
PubChem CID71001795
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name(4-carboxyphenyl)-triethylazanium
SMILESCC[N+](CC)(CC)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-4-14(5-2,6-3)12-9-7-11(8-10-12)13(15)16/h7-10H,4-6H2,1-3H3/p+1
InChIKeyCIOBRSMCRHCXQQ-UHFFFAOYSA-O
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.75
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)-ethyl-dimethylazanium
CID 22725926
propanoic acid;terephthalic acid
CID 158352815
(4-carboxyphenyl)-trimethylazanium bromide
CID 2828377
propanoate;triethyl(phenyl)azanium
CID 146567529
terephthalic acid
CID 160582437
4-(4-carboxyphenyl)sulfanylbenzoic acid;bis(tetraethylazanium)
CID 67856181
acetic acid;terephthalic acid
CID 158530154
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
terephthalic acid;dihydrofluoride
CID 70485309
triethyl(phenyl)azanium hydroxide
CID 2735149
tris(propane-1,2-diol);terephthalic acid
CID 70477156

Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenyl)-triethylazanium?
The IUPAC name of (4-carboxyphenyl)-triethylazanium (CID 71001795) is (4-carboxyphenyl)-triethylazanium.
What is the SMILES notation for (4-carboxyphenyl)-triethylazanium?
The canonical SMILES for (4-carboxyphenyl)-triethylazanium is CC[N+](CC)(CC)c1ccc(C(=O)O)cc1.
What is the InChIKey of (4-carboxyphenyl)-triethylazanium?
The InChIKey is CIOBRSMCRHCXQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19NO2/c1-4-14(5-2,6-3)12-9-7-11(8-10-12)13(15)16/h7-10H,4-6H2,1-3H3/p+1.
What are the key properties of (4-carboxyphenyl)-triethylazanium?
(4-carboxyphenyl)-triethylazanium has a molecular weight of 222.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenyl)-triethylazanium is sourced from PubChem (CID 71001795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).