benzyl(triphenyl)boranuide;tetraoctylazanium

C57H90BN — CID 139835064

IUPACbenzyl(triphenyl)boranuide;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.c1ccc(C[B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H68N.C25H22B/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h5-32H2,1-4H3;1-20H,21H2/q+1;-1
InChIKeyGLWGNHLUZPSJJY-UHFFFAOYSA-N
MW800.17 g/mol
LogP15.18
Rot. Bonds33

About benzyl(triphenyl)boranuide;tetraoctylazanium

benzyl(triphenyl)boranuide;tetraoctylazanium (PubChem CID 139835064) has the molecular formula C57H90BN and a molecular weight of 800.17 g/mol. Its IUPAC name is benzyl(triphenyl)boranuide;tetraoctylazanium.

Molecular Properties

Compound Namebenzyl(triphenyl)boranuide;tetraoctylazanium
PubChem CID139835064
Molecular FormulaC57H90BN
Molecular Weight800.17 g/mol
Exact Mass799.72
IUPAC Namebenzyl(triphenyl)boranuide;tetraoctylazanium
SMILESCCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.c1ccc(C[B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H68N.C25H22B/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h5-32H2,1-4H3;1-20H,21H2/q+1;-1
InChIKeyGLWGNHLUZPSJJY-UHFFFAOYSA-N
XLogP15.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.17
LogP ≤ 515.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 benzyl(triphenyl)boranuide;tetraoctylazanium?
The IUPAC name of benzyl(triphenyl)boranuide;tetraoctylazanium (CID 139835064) is benzyl(triphenyl)boranuide;tetraoctylazanium.
What is the SMILES notation for benzyl(triphenyl)boranuide;tetraoctylazanium?
The canonical SMILES for benzyl(triphenyl)boranuide;tetraoctylazanium is CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.c1ccc(C[B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)boranuide;tetraoctylazanium?
The InChIKey is GLWGNHLUZPSJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N.C25H22B/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h5-32H2,1-4H3;1-20H,21H2/q+1;-1.
What are the key properties of benzyl(triphenyl)boranuide;tetraoctylazanium?
benzyl(triphenyl)boranuide;tetraoctylazanium has a molecular weight of 800.17 g/mol, XLogP of 15.18, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)boranuide;tetraoctylazanium is sourced from PubChem (CID 139835064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).