[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide

C7H14Br2ClN — CID 134932888

IUPAC[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide
SMILESC/C(Cl)=C(\Br)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H14BrClN.BrH/c1-6(9)7(8)5-10(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1/b7-6+;
InChIKeyCDCYVTPTMZKGBX-UHDJGPCESA-M
MW307.46 g/mol
LogP-0.44
Rot. Bonds2

About [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide

[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide (PubChem CID 134932888) has the molecular formula C7H14Br2ClN and a molecular weight of 307.46 g/mol. Its IUPAC name is [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide
PubChem CID134932888
Molecular FormulaC7H14Br2ClN
Molecular Weight307.46 g/mol
Exact Mass304.92
IUPAC Name[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide
SMILESC/C(Cl)=C(\Br)C[N+](C)(C)C.[Br-]
InChIInChI=1S/C7H14BrClN.BrH/c1-6(9)7(8)5-10(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1/b7-6+;
InChIKeyCDCYVTPTMZKGBX-UHDJGPCESA-M
XLogP-0.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 5-0.44
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]-diethyl-methylazanium
CID 134985938
hydroxymethyl(trimethyl)azanium hydroxide
CID 15559305
boranuide;hydroxymethyl(trimethyl)azanium
CID 141026951
[(E)-3-chlorobut-2-enyl]-trimethylazanium
CID 54605638
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
acetyl bromide;2-chloroacetyl chloride
CID 88646573
CID 175192206
CID 175192206
(2-ethoxy-2-oxoethyl)-dimethyl-(113C)methylazanium iodide
CID 169440082
trimethyl-[(2Z)-2-oxidoimino-3-oxobutyl]azanium
CID 131666036
trimethyl-[2-(trimethylazaniumyl)ethyl]azanium dibromide
CID 71381310
CID 158920059
CID 158920059
CID 161286558
CID 161286558

Frequently Asked Questions

What is the IUPAC name of [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide?
The IUPAC name of [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide (CID 134932888) is [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide.
What is the SMILES notation for [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide?
The canonical SMILES for [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide is C/C(Cl)=C(\Br)C[N+](C)(C)C.[Br-].
What is the InChIKey of [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide?
The InChIKey is CDCYVTPTMZKGBX-UHDJGPCESA-M. The full InChI is InChI=1S/C7H14BrClN.BrH/c1-6(9)7(8)5-10(2,3)4;/h5H2,1-4H3;1H/q+1;/p-1/b7-6+;.
What are the key properties of [(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide?
[(E)-2-bromo-3-chlorobut-2-enyl]-trimethylazanium bromide has a molecular weight of 307.46 g/mol, XLogP of -0.44, 2 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]-trimethylazanium bromide is sourced from PubChem (CID 134932888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).