4-(trimethylazaniumyl)benzoate

C10H13NO2 — CID 590677

IUPAC4-(trimethylazaniumyl)benzoate
SMILESC[N+](C)(C)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
InChIKeyXPULRSZBSCQUTI-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.25
Rot. Bonds2

About 4-(trimethylazaniumyl)benzoate

4-(trimethylazaniumyl)benzoate (PubChem CID 590677) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-(trimethylazaniumyl)benzoate.

Molecular Properties

Compound Name4-(trimethylazaniumyl)benzoate
PubChem CID590677
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-(trimethylazaniumyl)benzoate
SMILESC[N+](C)(C)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3
InChIKeyXPULRSZBSCQUTI-UHFFFAOYSA-N
XLogP0.25
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(trimethylazaniumyl)benzoate?
The IUPAC name of 4-(trimethylazaniumyl)benzoate (CID 590677) is 4-(trimethylazaniumyl)benzoate.
What is the SMILES notation for 4-(trimethylazaniumyl)benzoate?
The canonical SMILES for 4-(trimethylazaniumyl)benzoate is C[N+](C)(C)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-(trimethylazaniumyl)benzoate?
The InChIKey is XPULRSZBSCQUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3.
What are the key properties of 4-(trimethylazaniumyl)benzoate?
4-(trimethylazaniumyl)benzoate has a molecular weight of 179.22 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trimethylazaniumyl)benzoate is sourced from PubChem (CID 590677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).