dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium

C6H9Cl3N+ — CID 13354354

IUPACdimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium
SMILESC[N+](C)=C/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N/c1-10(2)5-3-4-6(7,8)9/h3-5H,1-2H3/q+1/b4-3+
InChIKeyRRQMOLOMPCPUMW-ONEGZZNKSA-N
MW201.50 g/mol
LogP2.26
Rot. Bonds1

About dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium

dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium (PubChem CID 13354354) has the molecular formula C6H9Cl3N+ and a molecular weight of 201.50 g/mol. Its IUPAC name is dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium.

Molecular Properties

Compound Namedimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium
PubChem CID13354354
Molecular FormulaC6H9Cl3N+
Molecular Weight201.50 g/mol
Exact Mass199.98
IUPAC Namedimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium
SMILESC[N+](C)=C/C=C/C(Cl)(Cl)Cl
InChIInChI=1S/C6H9Cl3N/c1-10(2)5-3-4-6(7,8)9/h3-5H,1-2H3/q+1/b4-3+
InChIKeyRRQMOLOMPCPUMW-ONEGZZNKSA-N
XLogP2.26
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.50
LogP ≤ 52.26
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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Related Compounds

Mefcfysnjkhelm-snawjcmrsa-
CID 13354352
[(E)-3-chloroprop-2-enylidene]-dimethylazanium
CID 12484951
3,3-Dichloroprop-2-enylidene(dimethyl)azanium chloride
CID 11019621
dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium tetrafluoroborate
CID 13354353
3-Chloroprop-2-enylidene(dimethyl)azanium
CID 86003278
[(Z)-3-chloroprop-2-enylidene]-dimethylazanium
CID 134924545
[(E)-3-chloroprop-2-enylidene]-dimethylazanium chloride
CID 12484950
[(Z)-3-chlorobut-2-enylidene]-dimethylazanium
CID 21132458
But-2-enylidene(dimethyl)azanium
CID 73181565
[(E)-4-chlorobut-2-enylidene]-ethyl-methylazanium
CID 89321708
[(Z)-but-2-enylidene]-ethyl-methylazanium
CID 89324383
3-chloro-N-methylbut-2-en-1-imine
CID 123199705

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium?
The IUPAC name of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium (CID 13354354) is dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium.
What is the SMILES notation for dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium?
The canonical SMILES for dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium is C[N+](C)=C/C=C/C(Cl)(Cl)Cl.
What is the InChIKey of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium?
The InChIKey is RRQMOLOMPCPUMW-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H9Cl3N/c1-10(2)5-3-4-6(7,8)9/h3-5H,1-2H3/q+1/b4-3+.
What are the key properties of dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium?
dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium has a molecular weight of 201.50 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-4,4,4-trichlorobut-2-enylidene]azanium is sourced from PubChem (CID 13354354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).