(3-carboxyphenyl)-ethyl-dimethylazanium iodide

C11H16INO2 — CID 71374045

IUPAC(3-carboxyphenyl)-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)c1cccc(C(=O)O)c1.[I-]
InChIInChI=1S/C11H15NO2.HI/c1-4-12(2,3)10-7-5-6-9(8-10)11(13)14;/h5-8H,4H2,1-3H3;1H
InChIKeyMAEGIIJBAUQJOL-UHFFFAOYSA-N
MW321.16 g/mol
LogP-1.02
Rot. Bonds3

About (3-carboxyphenyl)-ethyl-dimethylazanium iodide

(3-carboxyphenyl)-ethyl-dimethylazanium iodide (PubChem CID 71374045) has the molecular formula C11H16INO2 and a molecular weight of 321.16 g/mol. Its IUPAC name is (3-carboxyphenyl)-ethyl-dimethylazanium iodide.

Molecular Properties

Compound Name(3-carboxyphenyl)-ethyl-dimethylazanium iodide
PubChem CID71374045
Molecular FormulaC11H16INO2
Molecular Weight321.16 g/mol
Exact Mass321.02
IUPAC Name(3-carboxyphenyl)-ethyl-dimethylazanium iodide
SMILESCC[N+](C)(C)c1cccc(C(=O)O)c1.[I-]
InChIInChI=1S/C11H15NO2.HI/c1-4-12(2,3)10-7-5-6-9(8-10)11(13)14;/h5-8H,4H2,1-3H3;1H
InChIKeyMAEGIIJBAUQJOL-UHFFFAOYSA-N
XLogP-1.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxyphenyl)-ethyl-dimethylazanium iodide?
The IUPAC name of (3-carboxyphenyl)-ethyl-dimethylazanium iodide (CID 71374045) is (3-carboxyphenyl)-ethyl-dimethylazanium iodide.
What is the SMILES notation for (3-carboxyphenyl)-ethyl-dimethylazanium iodide?
The canonical SMILES for (3-carboxyphenyl)-ethyl-dimethylazanium iodide is CC[N+](C)(C)c1cccc(C(=O)O)c1.[I-].
What is the InChIKey of (3-carboxyphenyl)-ethyl-dimethylazanium iodide?
The InChIKey is MAEGIIJBAUQJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.HI/c1-4-12(2,3)10-7-5-6-9(8-10)11(13)14;/h5-8H,4H2,1-3H3;1H.
What are the key properties of (3-carboxyphenyl)-ethyl-dimethylazanium iodide?
(3-carboxyphenyl)-ethyl-dimethylazanium iodide has a molecular weight of 321.16 g/mol, XLogP of -1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyphenyl)-ethyl-dimethylazanium iodide is sourced from PubChem (CID 71374045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).