(2-ethyl-4-hydroxyphenyl)-trimethylazanium

C11H18NO+ — CID 23621734

IUPAC(2-ethyl-4-hydroxyphenyl)-trimethylazanium
SMILESCCc1cc(O)ccc1[N+](C)(C)C
InChIInChI=1S/C11H17NO/c1-5-9-8-10(13)6-7-11(9)12(2,3)4/h6-8H,5H2,1-4H3/p+1
InChIKeyHDPPUJCSHXIOTO-UHFFFAOYSA-O
MW180.27 g/mol
LogP2.15
Rot. Bonds2

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

(2-ethyl-4-hydroxyphenyl)-trimethylazanium (PubChem CID 23621734) has the molecular formula C11H18NO+ and a molecular weight of 180.27 g/mol. Its IUPAC name is (2-ethyl-4-hydroxyphenyl)-trimethylazanium.

Molecular Properties

Compound Name(2-ethyl-4-hydroxyphenyl)-trimethylazanium
PubChem CID23621734
Molecular FormulaC11H18NO+
Molecular Weight180.27 g/mol
Exact Mass180.14
IUPAC Name(2-ethyl-4-hydroxyphenyl)-trimethylazanium
SMILESCCc1cc(O)ccc1[N+](C)(C)C
InChIInChI=1S/C11H17NO/c1-5-9-8-10(13)6-7-11(9)12(2,3)4/h6-8H,5H2,1-4H3/p+1
InChIKeyHDPPUJCSHXIOTO-UHFFFAOYSA-O
XLogP2.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.15
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-ethyl-4-hydroxyphenyl)-trimethylazanium?
The IUPAC name of (2-ethyl-4-hydroxyphenyl)-trimethylazanium (CID 23621734) is (2-ethyl-4-hydroxyphenyl)-trimethylazanium.
What is the SMILES notation for (2-ethyl-4-hydroxyphenyl)-trimethylazanium?
The canonical SMILES for (2-ethyl-4-hydroxyphenyl)-trimethylazanium is CCc1cc(O)ccc1[N+](C)(C)C.
What is the InChIKey of (2-ethyl-4-hydroxyphenyl)-trimethylazanium?
The InChIKey is HDPPUJCSHXIOTO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17NO/c1-5-9-8-10(13)6-7-11(9)12(2,3)4/h6-8H,5H2,1-4H3/p+1.
What are the key properties of (2-ethyl-4-hydroxyphenyl)-trimethylazanium?
(2-ethyl-4-hydroxyphenyl)-trimethylazanium has a molecular weight of 180.27 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-hydroxyphenyl)-trimethylazanium is sourced from PubChem (CID 23621734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).