1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide

C12H15BN6 — CID 87139209

IUPAC1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
SMILESCCCCn1cc[n+](C)c1.N#C[B-](C#N)(C#N)C#N
InChIInChI=1S/C8H15N2.C4BN4/c1-3-4-5-10-7-6-9(2)8-10;6-1-5(2-7,3-8)4-9/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKeyOFKIUQATOFBCQB-UHFFFAOYSA-N
MW254.11 g/mol
LogP0.80
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide

1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide (PubChem CID 87139209) has the molecular formula C12H15BN6 and a molecular weight of 254.11 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
PubChem CID87139209
Molecular FormulaC12H15BN6
Molecular Weight254.11 g/mol
Exact Mass254.15
IUPAC Name1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
SMILESCCCCn1cc[n+](C)c1.N#C[B-](C#N)(C#N)C#N
InChIInChI=1S/C8H15N2.C4BN4/c1-3-4-5-10-7-6-9(2)8-10;6-1-5(2-7,3-8)4-9/h6-8H,3-5H2,1-2H3;/q+1;-1
InChIKeyOFKIUQATOFBCQB-UHFFFAOYSA-N
XLogP0.80
TPSA103.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-decyl-3-methylimidazol-3-ium thiocyanate
CID 23105183
tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate
CID 173091224
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
CID 87338806
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-decyl-3-methylimidazol-3-ium hydroxide
CID 162364634
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide (CID 87139209) is 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide is CCCCn1cc[n+](C)c1.N#C[B-](C#N)(C#N)C#N.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide?
The InChIKey is OFKIUQATOFBCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.C4BN4/c1-3-4-5-10-7-6-9(2)8-10;6-1-5(2-7,3-8)4-9/h6-8H,3-5H2,1-2H3;/q+1;-1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide?
1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide has a molecular weight of 254.11 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide is sourced from PubChem (CID 87139209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).