tetrabutylazanium;tetra(imidazol-1-yl)boranuide

C28H48BN9 — CID 19755733

IUPACtetrabutylazanium;tetra(imidazol-1-yl)boranuide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.c1cn([B-](n2ccnc2)(n2ccnc2)n2ccnc2)cn1
InChIInChI=1S/C16H36N.C12H12BN8/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-18(9-14-1)13(19-6-2-15-10-19,20-7-3-16-11-20)21-8-4-17-12-21/h5-16H2,1-4H3;1-12H/q+1;-1
InChIKeyQURDAHUWEBXIQH-UHFFFAOYSA-N
MW521.57 g/mol
LogP5.40
Rot. Bonds16

About tetrabutylazanium;tetra(imidazol-1-yl)boranuide

tetrabutylazanium;tetra(imidazol-1-yl)boranuide (PubChem CID 19755733) has the molecular formula C28H48BN9 and a molecular weight of 521.57 g/mol. Its IUPAC name is tetrabutylazanium;tetra(imidazol-1-yl)boranuide.

Molecular Properties

Compound Nametetrabutylazanium;tetra(imidazol-1-yl)boranuide
PubChem CID19755733
Molecular FormulaC28H48BN9
Molecular Weight521.57 g/mol
Exact Mass521.41
IUPAC Nametetrabutylazanium;tetra(imidazol-1-yl)boranuide
SMILESCCCC[N+](CCCC)(CCCC)CCCC.c1cn([B-](n2ccnc2)(n2ccnc2)n2ccnc2)cn1
InChIInChI=1S/C16H36N.C12H12BN8/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-18(9-14-1)13(19-6-2-15-10-19,20-7-3-16-11-20)21-8-4-17-12-21/h5-16H2,1-4H3;1-12H/q+1;-1
InChIKeyQURDAHUWEBXIQH-UHFFFAOYSA-N
XLogP5.40
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;tetra(imidazol-1-yl)boranuide?
The IUPAC name of tetrabutylazanium;tetra(imidazol-1-yl)boranuide (CID 19755733) is tetrabutylazanium;tetra(imidazol-1-yl)boranuide.
What is the SMILES notation for tetrabutylazanium;tetra(imidazol-1-yl)boranuide?
The canonical SMILES for tetrabutylazanium;tetra(imidazol-1-yl)boranuide is CCCC[N+](CCCC)(CCCC)CCCC.c1cn([B-](n2ccnc2)(n2ccnc2)n2ccnc2)cn1.
What is the InChIKey of tetrabutylazanium;tetra(imidazol-1-yl)boranuide?
The InChIKey is QURDAHUWEBXIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C12H12BN8/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-18(9-14-1)13(19-6-2-15-10-19,20-7-3-16-11-20)21-8-4-17-12-21/h5-16H2,1-4H3;1-12H/q+1;-1.
What are the key properties of tetrabutylazanium;tetra(imidazol-1-yl)boranuide?
tetrabutylazanium;tetra(imidazol-1-yl)boranuide has a molecular weight of 521.57 g/mol, XLogP of 5.40, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;tetra(imidazol-1-yl)boranuide is sourced from PubChem (CID 19755733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).