benzyl-(2-hydroxyethyl)-dimethylazanium bromide

C11H18BrNO — CID 10706443

IUPACbenzyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC[N+](C)(CCO)Cc1ccccc1.[Br-]
InChIInChI=1S/C11H18NO.BrH/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;/h3-7,13H,8-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOKSOWFPTXPUHKJ-UHFFFAOYSA-M
MW260.17 g/mol
LogP-1.74
Rot. Bonds4

About benzyl-(2-hydroxyethyl)-dimethylazanium bromide

benzyl-(2-hydroxyethyl)-dimethylazanium bromide (PubChem CID 10706443) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is benzyl-(2-hydroxyethyl)-dimethylazanium bromide.

Molecular Properties

Compound Namebenzyl-(2-hydroxyethyl)-dimethylazanium bromide
PubChem CID10706443
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Namebenzyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC[N+](C)(CCO)Cc1ccccc1.[Br-]
InChIInChI=1S/C11H18NO.BrH/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;/h3-7,13H,8-10H2,1-2H3;1H/q+1;/p-1
InChIKeyOKSOWFPTXPUHKJ-UHFFFAOYSA-M
XLogP-1.74
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 5-1.74
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 benzyl-(2-hydroxyethyl)-dimethylazanium bromide?
The IUPAC name of benzyl-(2-hydroxyethyl)-dimethylazanium bromide (CID 10706443) is benzyl-(2-hydroxyethyl)-dimethylazanium bromide.
What is the SMILES notation for benzyl-(2-hydroxyethyl)-dimethylazanium bromide?
The canonical SMILES for benzyl-(2-hydroxyethyl)-dimethylazanium bromide is C[N+](C)(CCO)Cc1ccccc1.[Br-].
What is the InChIKey of benzyl-(2-hydroxyethyl)-dimethylazanium bromide?
The InChIKey is OKSOWFPTXPUHKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18NO.BrH/c1-12(2,8-9-13)10-11-6-4-3-5-7-11;/h3-7,13H,8-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-hydroxyethyl)-dimethylazanium bromide?
benzyl-(2-hydroxyethyl)-dimethylazanium bromide has a molecular weight of 260.17 g/mol, XLogP of -1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-hydroxyethyl)-dimethylazanium bromide is sourced from PubChem (CID 10706443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).