[(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium

C9H18BrClN+ — CID 134985938

IUPAC[(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C/C(Br)=C(/C)Cl
InChIInChI=1S/C9H18BrClN/c1-5-12(4,6-2)7-9(10)8(3)11/h5-7H2,1-4H3/q+1/b9-8+
InChIKeyUYXPJCZKAFOCPZ-CMDGGOBGSA-N
MW255.61 g/mol
LogP3.34
Rot. Bonds4

About [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium

[(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium (PubChem CID 134985938) has the molecular formula C9H18BrClN+ and a molecular weight of 255.61 g/mol. Its IUPAC name is [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium.

Molecular Properties

Compound Name[(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium
PubChem CID134985938
Molecular FormulaC9H18BrClN+
Molecular Weight255.61 g/mol
Exact Mass254.03
IUPAC Name[(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C/C(Br)=C(/C)Cl
InChIInChI=1S/C9H18BrClN/c1-5-12(4,6-2)7-9(10)8(3)11/h5-7H2,1-4H3/q+1/b9-8+
InChIKeyUYXPJCZKAFOCPZ-CMDGGOBGSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.61
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide
CID 134932888
[(E)-2-bromo-3-chlorobut-2-enyl]-butyl-diethylazanium
CID 134933483
[(Z)-3-chlorobut-2-enyl]-diethyl-methylazanium bromide
CID 134879813
bromo(trichloro)boranuide;triethyl(methyl)azanium
CID 140836548
perchloric acid;triethyl(methyl)azanium
CID 87764447
bromo(trifluoro)boranuide;triethyl(methyl)azanium
CID 140836561
methanesulfonic acid;triethyl(methyl)azanium
CID 87743130
hydron;triethyl(methyl)azanium;tetrafluoroborate
CID 87302670
triethyl(methyl)azanium iodate
CID 158535675
[2-[3-[[2-[diethyl(methyl)azaniumyl]acetyl]amino]-5-methylanilino]-2-oxoethyl]-diethyl-methylazanium diiodide
CID 131700892
bromomethyl-ethyl-methyl-propylazanium
CID 123781135
(Z)-but-2-enedioic acid;triethyl(methyl)azanium
CID 87389837

Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium?
The IUPAC name of [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium (CID 134985938) is [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium.
What is the SMILES notation for [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium?
The canonical SMILES for [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium is CC[N+](C)(CC)C/C(Br)=C(/C)Cl.
What is the InChIKey of [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium?
The InChIKey is UYXPJCZKAFOCPZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H18BrClN/c1-5-12(4,6-2)7-9(10)8(3)11/h5-7H2,1-4H3/q+1/b9-8+.
What are the key properties of [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium?
[(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium has a molecular weight of 255.61 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-bromo-3-chlorobut-2-enyl]-diethyl-methylazanium is sourced from PubChem (CID 134985938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).