[(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide

C8H18BrNO — CID 15029191

IUPAC[(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC/C=C/C[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-4-5-6-9(2,3)7-8-10;/h4-5,10H,6-8H2,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyQPVWBACLSQJMGL-FXRZFVDSSA-M
MW224.14 g/mol
LogP-2.36
Rot. Bonds4

About [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide

[(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide (PubChem CID 15029191) has the molecular formula C8H18BrNO and a molecular weight of 224.14 g/mol. Its IUPAC name is [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide.

Molecular Properties

Compound Name[(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide
PubChem CID15029191
Molecular FormulaC8H18BrNO
Molecular Weight224.14 g/mol
Exact Mass223.06
IUPAC Name[(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide
SMILESC/C=C/C[N+](C)(C)CCO.[Br-]
InChIInChI=1S/C8H18NO.BrH/c1-4-5-6-9(2,3)7-8-10;/h4-5,10H,6-8H2,1-3H3;1H/q+1;/p-1/b5-4+;
InChIKeyQPVWBACLSQJMGL-FXRZFVDSSA-M
XLogP-2.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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 [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide?
The IUPAC name of [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide (CID 15029191) is [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide.
What is the SMILES notation for [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide?
The canonical SMILES for [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide is C/C=C/C[N+](C)(C)CCO.[Br-].
What is the InChIKey of [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide?
The InChIKey is QPVWBACLSQJMGL-FXRZFVDSSA-M. The full InChI is InChI=1S/C8H18NO.BrH/c1-4-5-6-9(2,3)7-8-10;/h4-5,10H,6-8H2,1-3H3;1H/q+1;/p-1/b5-4+;.
What are the key properties of [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide?
[(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide has a molecular weight of 224.14 g/mol, XLogP of -2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl]-(2-hydroxyethyl)-dimethylazanium bromide is sourced from PubChem (CID 15029191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).