but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide

C8H18BrNO — CID 15029185

IUPACbut-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC=CCC[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-4-5-6-9(2,3)7-8-10;/h4,10H,1,5-8H2,2-3H3;1H/q+1;/p-1
InChIKeyHOHIKPKZEFEGKF-UHFFFAOYSA-M
MW224.14 g/mol
LogP-2.36
Rot. Bonds5

About but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide

but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide (PubChem CID 15029185) has the molecular formula C8H18BrNO and a molecular weight of 224.14 g/mol. Its IUPAC name is but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide.

Molecular Properties

Compound Namebut-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide
PubChem CID15029185
Molecular FormulaC8H18BrNO
Molecular Weight224.14 g/mol
Exact Mass223.06
IUPAC Namebut-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC=CCC[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-4-5-6-9(2,3)7-8-10;/h4,10H,1,5-8H2,2-3H3;1H/q+1;/p-1
InChIKeyHOHIKPKZEFEGKF-UHFFFAOYSA-M
XLogP-2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 5-2.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide?
The IUPAC name of but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide (CID 15029185) is but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide.
What is the SMILES notation for but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide?
The canonical SMILES for but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide is C=CCC[N+](C)(C)CCO.[Br-].
What is the InChIKey of but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide?
The InChIKey is HOHIKPKZEFEGKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18NO.BrH/c1-4-5-6-9(2,3)7-8-10;/h4,10H,1,5-8H2,2-3H3;1H/q+1;/p-1.
What are the key properties of but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide?
but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide has a molecular weight of 224.14 g/mol, XLogP of -2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl-(2-hydroxyethyl)-dimethylazanium bromide is sourced from PubChem (CID 15029185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).