[4-(carboxymethyl)phenyl]-trimethylazanium iodide

C11H16INO2 — CID 171384881

IUPAC[4-(carboxymethyl)phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)O)cc1.[I-]
InChIInChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H
InChIKeyMYSRVECVDDJCFH-UHFFFAOYSA-N
MW321.16 g/mol
LogP-1.49
Rot. Bonds3

About [4-(carboxymethyl)phenyl]-trimethylazanium iodide

[4-(carboxymethyl)phenyl]-trimethylazanium iodide (PubChem CID 171384881) has the molecular formula C11H16INO2 and a molecular weight of 321.16 g/mol. Its IUPAC name is [4-(carboxymethyl)phenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-(carboxymethyl)phenyl]-trimethylazanium iodide
PubChem CID171384881
Molecular FormulaC11H16INO2
Molecular Weight321.16 g/mol
Exact Mass321.02
IUPAC Name[4-(carboxymethyl)phenyl]-trimethylazanium iodide
SMILESC[N+](C)(C)c1ccc(CC(=O)O)cc1.[I-]
InChIInChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H
InChIKeyMYSRVECVDDJCFH-UHFFFAOYSA-N
XLogP-1.49
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 ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 96022

Frequently Asked Questions

What is the IUPAC name of [4-(carboxymethyl)phenyl]-trimethylazanium iodide?
The IUPAC name of [4-(carboxymethyl)phenyl]-trimethylazanium iodide (CID 171384881) is [4-(carboxymethyl)phenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-(carboxymethyl)phenyl]-trimethylazanium iodide?
The canonical SMILES for [4-(carboxymethyl)phenyl]-trimethylazanium iodide is C[N+](C)(C)c1ccc(CC(=O)O)cc1.[I-].
What is the InChIKey of [4-(carboxymethyl)phenyl]-trimethylazanium iodide?
The InChIKey is MYSRVECVDDJCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.HI/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14;/h4-7H,8H2,1-3H3;1H.
What are the key properties of [4-(carboxymethyl)phenyl]-trimethylazanium iodide?
[4-(carboxymethyl)phenyl]-trimethylazanium iodide has a molecular weight of 321.16 g/mol, XLogP of -1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carboxymethyl)phenyl]-trimethylazanium iodide is sourced from PubChem (CID 171384881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).