1H-imidazol-1-ium;tetrabutylboranuide

C19H41BN2 — CID 87225685

IUPAC1H-imidazol-1-ium;tetrabutylboranuide
SMILESC1=C[NH2+]C=N1.CCCC[B-](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36B.C3H4N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-5-3-4-1/h5-16H2,1-4H3;1-3H,(H,4,5)/q-1;/p+1
InChIKeyCTCLYCSDSMKLGX-UHFFFAOYSA-O
MW308.36 g/mol
LogP5.70
Rot. Bonds12

About 1H-imidazol-1-ium;tetrabutylboranuide

1H-imidazol-1-ium;tetrabutylboranuide (PubChem CID 87225685) has the molecular formula C19H41BN2 and a molecular weight of 308.36 g/mol. Its IUPAC name is 1H-imidazol-1-ium;tetrabutylboranuide.

Molecular Properties

Compound Name1H-imidazol-1-ium;tetrabutylboranuide
PubChem CID87225685
Molecular FormulaC19H41BN2
Molecular Weight308.36 g/mol
Exact Mass308.34
IUPAC Name1H-imidazol-1-ium;tetrabutylboranuide
SMILESC1=C[NH2+]C=N1.CCCC[B-](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36B.C3H4N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-5-3-4-1/h5-16H2,1-4H3;1-3H,(H,4,5)/q-1;/p+1
InChIKeyCTCLYCSDSMKLGX-UHFFFAOYSA-O
XLogP5.70
TPSA28.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.36
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1H-imidazol-1-ium;pyridin-1-ium
CID 18331995
ditert-butyl(dimethyl)phosphanium;tetrabutylboranuide
CID 156801058
butyl-tris(prop-2-enyl)boranuide
CID 14320351
tributyl(fluoro)boranuide
CID 22419341
hexacosane;hydroiodide
CID 175873194
triacontane;hydroiodide
CID 175873189
decane;trihydroiodide
CID 172732531
bis(heptane);dihydroiodide
CID 173372979
heptadecane;dihydroiodide
CID 87987371
iodoethane;pentane
CID 142801861
methane;molecular iodine;pentane
CID 158852601
methane;molecular iodine;pentane
CID 159700807

Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-1-ium;tetrabutylboranuide?
The IUPAC name of 1H-imidazol-1-ium;tetrabutylboranuide (CID 87225685) is 1H-imidazol-1-ium;tetrabutylboranuide.
What is the SMILES notation for 1H-imidazol-1-ium;tetrabutylboranuide?
The canonical SMILES for 1H-imidazol-1-ium;tetrabutylboranuide is C1=C[NH2+]C=N1.CCCC[B-](CCCC)(CCCC)CCCC.
What is the InChIKey of 1H-imidazol-1-ium;tetrabutylboranuide?
The InChIKey is CTCLYCSDSMKLGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H36B.C3H4N2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-5-3-4-1/h5-16H2,1-4H3;1-3H,(H,4,5)/q-1;/p+1.
What are the key properties of 1H-imidazol-1-ium;tetrabutylboranuide?
1H-imidazol-1-ium;tetrabutylboranuide has a molecular weight of 308.36 g/mol, XLogP of 5.70, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-1-ium;tetrabutylboranuide is sourced from PubChem (CID 87225685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).