2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide

C12H20BrNO — CID 10826157

IUPAC2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide
SMILESC[N+](C)(CCO)CCc1ccccc1.[Br-]
InChIInChI=1S/C12H20NO.BrH/c1-13(2,10-11-14)9-8-12-6-4-3-5-7-12;/h3-7,14H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyCPYHODFPXPBNLL-UHFFFAOYSA-M
MW274.20 g/mol
LogP-1.70
Rot. Bonds5

About 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide

2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide (PubChem CID 10826157) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide
PubChem CID10826157
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide
SMILESC[N+](C)(CCO)CCc1ccccc1.[Br-]
InChIInChI=1S/C12H20NO.BrH/c1-13(2,10-11-14)9-8-12-6-4-3-5-7-12;/h3-7,14H,8-11H2,1-2H3;1H/q+1;/p-1
InChIKeyCPYHODFPXPBNLL-UHFFFAOYSA-M
XLogP-1.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 5-1.70
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-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide?
The IUPAC name of 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide (CID 10826157) is 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide?
The canonical SMILES for 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide is C[N+](C)(CCO)CCc1ccccc1.[Br-].
What is the InChIKey of 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide?
The InChIKey is CPYHODFPXPBNLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20NO.BrH/c1-13(2,10-11-14)9-8-12-6-4-3-5-7-12;/h3-7,14H,8-11H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide?
2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide has a molecular weight of 274.20 g/mol, XLogP of -1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-(2-phenylethyl)azanium bromide is sourced from PubChem (CID 10826157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).