1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane

C14H24BIN8+2 — CID 161418518

IUPAC1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane
SMILESCB(C)I.CCCCn1cc[n+](C)c1.N#CNC#N.N#C[NH2+]C#N
InChIInChI=1S/C8H15N2.C2H6BI.2C2HN3/c1-3-4-5-10-7-6-9(2)8-10;1-3(2)4;2*3-1-5-2-4/h6-8H,3-5H2,1-2H3;1-2H3;2*5H/q+1;;;/p+1
InChIKeyVWKLWFRIBCUKSU-UHFFFAOYSA-O
MW442.12 g/mol
LogP0.84
Rot. Bonds3

About 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane

1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane (PubChem CID 161418518) has the molecular formula C14H24BIN8+2 and a molecular weight of 442.12 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane
PubChem CID161418518
Molecular FormulaC14H24BIN8+2
Molecular Weight442.12 g/mol
Exact Mass442.13
IUPAC Name1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane
SMILESCB(C)I.CCCCn1cc[n+](C)c1.N#CNC#N.N#C[NH2+]C#N
InChIInChI=1S/C8H15N2.C2H6BI.2C2HN3/c1-3-4-5-10-7-6-9(2)8-10;1-3(2)4;2*3-1-5-2-4/h6-8H,3-5H2,1-2H3;1-2H3;2*5H/q+1;;;/p+1
InChIKeyVWKLWFRIBCUKSU-UHFFFAOYSA-O
XLogP0.84
TPSA132.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.12
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane with MolForge

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Related Compounds

cyanocyanamide;1-dodecyl-3-methylimidazol-3-ium
CID 87338806
1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
1-butyl-3-methylimidazol-3-ium;tetracyanoboranuide
CID 87139209
tris(1-butyl-3-methylimidazol-3-ium);cyano(fluoro)borinate
CID 173091224
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
octakis(1-decyl-3-methylimidazol-3-ium);tetrakis(dioxidoboranylformonitrile)
CID 173015539
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
CID 175312024
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane (CID 161418518) is 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane is CB(C)I.CCCCn1cc[n+](C)c1.N#CNC#N.N#C[NH2+]C#N.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane?
The InChIKey is VWKLWFRIBCUKSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15N2.C2H6BI.2C2HN3/c1-3-4-5-10-7-6-9(2)8-10;1-3(2)4;2*3-1-5-2-4/h6-8H,3-5H2,1-2H3;1-2H3;2*5H/q+1;;;/p+1.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane?
1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane has a molecular weight of 442.12 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;cyanocyanamide;dicyanoazanium;iodo(dimethyl)borane is sourced from PubChem (CID 161418518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).