2-(4-hydroxyphenyl)ethyl-trimethylazanium

C11H18NO+ — CID 23135

IUPAC2-(4-hydroxyphenyl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCc1ccc(O)cc1
InChIInChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
InChIKeyPTOJXIKSKSASRB-UHFFFAOYSA-O
MW180.27 g/mol
LogP1.64
Rot. Bonds3

About 2-(4-hydroxyphenyl)ethyl-trimethylazanium

2-(4-hydroxyphenyl)ethyl-trimethylazanium (PubChem CID 23135) has the molecular formula C11H18NO+ and a molecular weight of 180.27 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)ethyl-trimethylazanium
PubChem CID23135
Molecular FormulaC11H18NO+
Molecular Weight180.27 g/mol
Exact Mass180.14
IUPAC Name2-(4-hydroxyphenyl)ethyl-trimethylazanium
SMILESC[N+](C)(C)CCc1ccc(O)cc1
InChIInChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
InChIKeyPTOJXIKSKSASRB-UHFFFAOYSA-O
XLogP1.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)ethyl-trimethylazanium?
The IUPAC name of 2-(4-hydroxyphenyl)ethyl-trimethylazanium (CID 23135) is 2-(4-hydroxyphenyl)ethyl-trimethylazanium.
What is the SMILES notation for 2-(4-hydroxyphenyl)ethyl-trimethylazanium?
The canonical SMILES for 2-(4-hydroxyphenyl)ethyl-trimethylazanium is C[N+](C)(C)CCc1ccc(O)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)ethyl-trimethylazanium?
The InChIKey is PTOJXIKSKSASRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1.
What are the key properties of 2-(4-hydroxyphenyl)ethyl-trimethylazanium?
2-(4-hydroxyphenyl)ethyl-trimethylazanium has a molecular weight of 180.27 g/mol, XLogP of 1.64, 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 is sourced from PubChem (CID 23135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).