2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide

C11H18INO — CID 15127809

IUPAC2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCc1ccc(O)cc1.[I-]
InChIInChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-4-6-11(13)7-5-10;/h4-7H,8-9H2,1-3H3;1H
InChIKeyKSKJBRYLJGRXCN-UHFFFAOYSA-N
MW307.18 g/mol
LogP-1.36
Rot. Bonds3

About 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide

2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide (PubChem CID 15127809) has the molecular formula C11H18INO and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide
PubChem CID15127809
Molecular FormulaC11H18INO
Molecular Weight307.18 g/mol
Exact Mass307.04
IUPAC Name2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCc1ccc(O)cc1.[I-]
InChIInChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-4-6-11(13)7-5-10;/h4-7H,8-9H2,1-3H3;1H
InChIKeyKSKJBRYLJGRXCN-UHFFFAOYSA-N
XLogP-1.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 5-1.36
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 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide (CID 15127809) is 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide is C[N+](C)(C)CCc1ccc(O)cc1.[I-].
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide?
The InChIKey is KSKJBRYLJGRXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO.HI/c1-12(2,3)9-8-10-4-6-11(13)7-5-10;/h4-7H,8-9H2,1-3H3;1H.
What are the key properties of 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide?
2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide has a molecular weight of 307.18 g/mol, XLogP of -1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)ethyl-trimethylazanium iodide is sourced from PubChem (CID 15127809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).