trimethyl(2-phenoxyethyl)azanium bromide

C11H18BrNO — CID 9724

IUPACtrimethyl(2-phenoxyethyl)azanium bromide
SMILESC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C11H18NO.BrH/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyFXCYSFBPSZWZJS-UHFFFAOYSA-M
MW260.18 g/mol
LogP-1.22
Rot. Bonds4

About trimethyl(2-phenoxyethyl)azanium bromide

trimethyl(2-phenoxyethyl)azanium bromide (PubChem CID 9724) has the molecular formula C11H18BrNO and a molecular weight of 260.18 g/mol. Its IUPAC name is trimethyl(2-phenoxyethyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(2-phenoxyethyl)azanium bromide
PubChem CID9724
Molecular FormulaC11H18BrNO
Molecular Weight260.18 g/mol
Exact Mass259.06
IUPAC Nametrimethyl(2-phenoxyethyl)azanium bromide
SMILESC[N+](C)(C)CCOc1ccccc1.[Br-]
InChIInChI=1S/C11H18NO.BrH/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyFXCYSFBPSZWZJS-UHFFFAOYSA-M
XLogP-1.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 5-1.22
H-Bond Donors ≤ 50
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 trimethyl(2-phenoxyethyl)azanium bromide?
The IUPAC name of trimethyl(2-phenoxyethyl)azanium bromide (CID 9724) is trimethyl(2-phenoxyethyl)azanium bromide.
What is the SMILES notation for trimethyl(2-phenoxyethyl)azanium bromide?
The canonical SMILES for trimethyl(2-phenoxyethyl)azanium bromide is C[N+](C)(C)CCOc1ccccc1.[Br-].
What is the InChIKey of trimethyl(2-phenoxyethyl)azanium bromide?
The InChIKey is FXCYSFBPSZWZJS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NO.BrH/c1-12(2,3)9-10-13-11-7-5-4-6-8-11;/h4-8H,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl(2-phenoxyethyl)azanium bromide?
trimethyl(2-phenoxyethyl)azanium bromide has a molecular weight of 260.18 g/mol, XLogP of -1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-phenoxyethyl)azanium bromide is sourced from PubChem (CID 9724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).