1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide

C7H11BCl4N2 — CID 175102109

IUPAC1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide
SMILESC=CCn1cc[n+](C)c1.Cl[B-](Cl)(Cl)Cl
InChIInChI=1S/C7H11N2.BCl4/c1-3-4-9-6-5-8(2)7-9;2-1(3,4)5/h3,5-7H,1,4H2,2H3;/q+1;-1
InChIKeyYWVRPNRIZCGJPZ-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.88
Rot. Bonds2

About 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide

1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide (PubChem CID 175102109) has the molecular formula C7H11BCl4N2 and a molecular weight of 275.80 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide
PubChem CID175102109
Molecular FormulaC7H11BCl4N2
Molecular Weight275.80 g/mol
Exact Mass273.98
IUPAC Name1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide
SMILESC=CCn1cc[n+](C)c1.Cl[B-](Cl)(Cl)Cl
InChIInChI=1S/C7H11N2.BCl4/c1-3-4-9-6-5-8(2)7-9;2-1(3,4)5/h3,5-7H,1,4H2,2H3;/q+1;-1
InChIKeyYWVRPNRIZCGJPZ-UHFFFAOYSA-N
XLogP2.88
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroalumanuide
CID 87314855
1-methyl-3-prop-2-enylimidazol-1-ium;prop-2-ene-1-sulfonate
CID 88536917
1-(3-fluoroprop-2-enyl)-3-methylimidazol-3-ium
CID 173056791
ethenyl(trifluoro)boranuide;1-ethyl-3-methylimidazol-3-ium
CID 87754387
1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085
chloro-dimethyl-[(3-methylimidazol-3-ium-1-yl)methyl]silane
CID 153323826
1-ethyl-3-methylimidazol-3-ium;1-prop-2-enylimidazole;thiocyanic acid;isothiocyanate
CID 173137774
1-octyl-3-prop-2-enylimidazol-1-ium
CID 58704002
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
CID 87529717
CID 87529717

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide?
The IUPAC name of 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide (CID 175102109) is 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide.
What is the SMILES notation for 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide?
The canonical SMILES for 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide is C=CCn1cc[n+](C)c1.Cl[B-](Cl)(Cl)Cl.
What is the InChIKey of 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide?
The InChIKey is YWVRPNRIZCGJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N2.BCl4/c1-3-4-9-6-5-8(2)7-9;2-1(3,4)5/h3,5-7H,1,4H2,2H3;/q+1;-1.
What are the key properties of 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide?
1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide has a molecular weight of 275.80 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enylimidazol-1-ium;tetrachloroboranuide is sourced from PubChem (CID 175102109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).