[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium

C7H13ClN+ — CID 89321708

IUPAC[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium
SMILESCC/[N+](C)=C/C=C/CCl
InChIInChI=1S/C7H13ClN/c1-3-9(2)7-5-4-6-8/h4-5,7H,3,6H2,1-2H3/q+1/b5-4+,9-7+
InChIKeyVYHRMIXLTLUTIH-NNMZAIBHSA-N
MW146.64 g/mol
LogP1.51
Rot. Bonds3

About [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium

[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium (PubChem CID 89321708) has the molecular formula C7H13ClN+ and a molecular weight of 146.64 g/mol. Its IUPAC name is [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium.

Molecular Properties

Compound Name[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium
PubChem CID89321708
Molecular FormulaC7H13ClN+
Molecular Weight146.64 g/mol
Exact Mass146.07
IUPAC Name[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium
SMILESCC/[N+](C)=C/C=C/CCl
InChIInChI=1S/C7H13ClN/c1-3-9(2)7-5-4-6-8/h4-5,7H,3,6H2,1-2H3/q+1/b5-4+,9-7+
InChIKeyVYHRMIXLTLUTIH-NNMZAIBHSA-N
XLogP1.51
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.64
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium?
The IUPAC name of [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium (CID 89321708) is [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium.
What is the SMILES notation for [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium?
The canonical SMILES for [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium is CC/[N+](C)=C/C=C/CCl.
What is the InChIKey of [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium?
The InChIKey is VYHRMIXLTLUTIH-NNMZAIBHSA-N. The full InChI is InChI=1S/C7H13ClN/c1-3-9(2)7-5-4-6-8/h4-5,7H,3,6H2,1-2H3/q+1/b5-4+,9-7+.
What are the key properties of [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium?
[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium has a molecular weight of 146.64 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium is sourced from PubChem (CID 89321708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).