[(E)-4-chlorobut-2-enyl]-triethylazanium chloride

C10H21Cl2N — CID 14122424

IUPAC[(E)-4-chlorobut-2-enyl]-triethylazanium chloride
SMILESCC[N+](CC)(CC)C/C=C/CCl.[Cl-]
InChIInChI=1S/C10H21ClN.ClH/c1-4-12(5-2,6-3)10-8-7-9-11;/h7-8H,4-6,9-10H2,1-3H3;1H/q+1;/p-1/b8-7+;
InChIKeyOUKCFXRMNUORIX-USRGLUTNSA-M
MW226.19 g/mol
LogP-0.34
Rot. Bonds6

About [(E)-4-chlorobut-2-enyl]-triethylazanium chloride

[(E)-4-chlorobut-2-enyl]-triethylazanium chloride (PubChem CID 14122424) has the molecular formula C10H21Cl2N and a molecular weight of 226.19 g/mol. Its IUPAC name is [(E)-4-chlorobut-2-enyl]-triethylazanium chloride.

Molecular Properties

Compound Name[(E)-4-chlorobut-2-enyl]-triethylazanium chloride
PubChem CID14122424
Molecular FormulaC10H21Cl2N
Molecular Weight226.19 g/mol
Exact Mass225.11
IUPAC Name[(E)-4-chlorobut-2-enyl]-triethylazanium chloride
SMILESCC[N+](CC)(CC)C/C=C/CCl.[Cl-]
InChIInChI=1S/C10H21ClN.ClH/c1-4-12(5-2,6-3)10-8-7-9-11;/h7-8H,4-6,9-10H2,1-3H3;1H/q+1;/p-1/b8-7+;
InChIKeyOUKCFXRMNUORIX-USRGLUTNSA-M
XLogP-0.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-4-chlorobut-2-enyl]-triethylazanium chloride?
The IUPAC name of [(E)-4-chlorobut-2-enyl]-triethylazanium chloride (CID 14122424) is [(E)-4-chlorobut-2-enyl]-triethylazanium chloride.
What is the SMILES notation for [(E)-4-chlorobut-2-enyl]-triethylazanium chloride?
The canonical SMILES for [(E)-4-chlorobut-2-enyl]-triethylazanium chloride is CC[N+](CC)(CC)C/C=C/CCl.[Cl-].
What is the InChIKey of [(E)-4-chlorobut-2-enyl]-triethylazanium chloride?
The InChIKey is OUKCFXRMNUORIX-USRGLUTNSA-M. The full InChI is InChI=1S/C10H21ClN.ClH/c1-4-12(5-2,6-3)10-8-7-9-11;/h7-8H,4-6,9-10H2,1-3H3;1H/q+1;/p-1/b8-7+;.
What are the key properties of [(E)-4-chlorobut-2-enyl]-triethylazanium chloride?
[(E)-4-chlorobut-2-enyl]-triethylazanium chloride has a molecular weight of 226.19 g/mol, XLogP of -0.34, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-chlorobut-2-enyl]-triethylazanium chloride is sourced from PubChem (CID 14122424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).