1-chlorobut-2-enyl(trimethyl)azanium

C7H15ClN+ — CID 73411375

IUPAC1-chlorobut-2-enyl(trimethyl)azanium
SMILESCC=CC(Cl)[N+](C)(C)C
InChIInChI=1S/C7H15ClN/c1-5-6-7(8)9(2,3)4/h5-7H,1-4H3/q+1
InChIKeyQFZFUJQZKOVFNJ-UHFFFAOYSA-N
MW148.66 g/mol
LogP1.83
Rot. Bonds2

About 1-chlorobut-2-enyl(trimethyl)azanium

1-chlorobut-2-enyl(trimethyl)azanium (PubChem CID 73411375) has the molecular formula C7H15ClN+ and a molecular weight of 148.66 g/mol. Its IUPAC name is 1-chlorobut-2-enyl(trimethyl)azanium.

Molecular Properties

Compound Name1-chlorobut-2-enyl(trimethyl)azanium
PubChem CID73411375
Molecular FormulaC7H15ClN+
Molecular Weight148.66 g/mol
Exact Mass148.09
IUPAC Name1-chlorobut-2-enyl(trimethyl)azanium
SMILESCC=CC(Cl)[N+](C)(C)C
InChIInChI=1S/C7H15ClN/c1-5-6-7(8)9(2,3)4/h5-7H,1-4H3/q+1
InChIKeyQFZFUJQZKOVFNJ-UHFFFAOYSA-N
XLogP1.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.66
LogP ≤ 51.83
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-chlorobut-2-enyl(trimethyl)azanium?
The IUPAC name of 1-chlorobut-2-enyl(trimethyl)azanium (CID 73411375) is 1-chlorobut-2-enyl(trimethyl)azanium.
What is the SMILES notation for 1-chlorobut-2-enyl(trimethyl)azanium?
The canonical SMILES for 1-chlorobut-2-enyl(trimethyl)azanium is CC=CC(Cl)[N+](C)(C)C.
What is the InChIKey of 1-chlorobut-2-enyl(trimethyl)azanium?
The InChIKey is QFZFUJQZKOVFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN/c1-5-6-7(8)9(2,3)4/h5-7H,1-4H3/q+1.
What are the key properties of 1-chlorobut-2-enyl(trimethyl)azanium?
1-chlorobut-2-enyl(trimethyl)azanium has a molecular weight of 148.66 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorobut-2-enyl(trimethyl)azanium is sourced from PubChem (CID 73411375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).