1-chloroprop-2-enyl(triethyl)azanium

C9H19ClN+ — CID 57198667

IUPAC1-chloroprop-2-enyl(triethyl)azanium
SMILESC=CC(Cl)[N+](CC)(CC)CC
InChIInChI=1S/C9H19ClN/c1-5-9(10)11(6-2,7-3)8-4/h5,9H,1,6-8H2,2-4H3/q+1
InChIKeyCYGNWZYBHYIEKK-UHFFFAOYSA-N
MW176.71 g/mol
LogP2.61
Rot. Bonds5

About 1-chloroprop-2-enyl(triethyl)azanium

1-chloroprop-2-enyl(triethyl)azanium (PubChem CID 57198667) has the molecular formula C9H19ClN+ and a molecular weight of 176.71 g/mol. Its IUPAC name is 1-chloroprop-2-enyl(triethyl)azanium.

Molecular Properties

Compound Name1-chloroprop-2-enyl(triethyl)azanium
PubChem CID57198667
Molecular FormulaC9H19ClN+
Molecular Weight176.71 g/mol
Exact Mass176.12
IUPAC Name1-chloroprop-2-enyl(triethyl)azanium
SMILESC=CC(Cl)[N+](CC)(CC)CC
InChIInChI=1S/C9H19ClN/c1-5-9(10)11(6-2,7-3)8-4/h5,9H,1,6-8H2,2-4H3/q+1
InChIKeyCYGNWZYBHYIEKK-UHFFFAOYSA-N
XLogP2.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.71
LogP ≤ 52.61
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloroprop-2-enyl(triethyl)azanium?
The IUPAC name of 1-chloroprop-2-enyl(triethyl)azanium (CID 57198667) is 1-chloroprop-2-enyl(triethyl)azanium.
What is the SMILES notation for 1-chloroprop-2-enyl(triethyl)azanium?
The canonical SMILES for 1-chloroprop-2-enyl(triethyl)azanium is C=CC(Cl)[N+](CC)(CC)CC.
What is the InChIKey of 1-chloroprop-2-enyl(triethyl)azanium?
The InChIKey is CYGNWZYBHYIEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClN/c1-5-9(10)11(6-2,7-3)8-4/h5,9H,1,6-8H2,2-4H3/q+1.
What are the key properties of 1-chloroprop-2-enyl(triethyl)azanium?
1-chloroprop-2-enyl(triethyl)azanium has a molecular weight of 176.71 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroprop-2-enyl(triethyl)azanium is sourced from PubChem (CID 57198667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).