propylazanium;tetrakis(2,4-dimethylphenyl)boranuide

C35H46BN — CID 23187166

IUPACpropylazanium;tetrakis(2,4-dimethylphenyl)boranuide
SMILESCCC[NH3+].Cc1ccc([B-](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C32H36B.C3H9N/c1-21-9-13-29(25(5)17-21)33(30-14-10-22(2)18-26(30)6,31-15-11-23(3)19-27(31)7)32-16-12-24(4)20-28(32)8;1-2-3-4/h9-20H,1-8H3;2-4H2,1H3/q-1;/p+1
InChIKeyDXIRZLYJVKEYJT-UHFFFAOYSA-O
MW491.57 g/mol
LogP5.17
Rot. Bonds5

About propylazanium;tetrakis(2,4-dimethylphenyl)boranuide

propylazanium;tetrakis(2,4-dimethylphenyl)boranuide (PubChem CID 23187166) has the molecular formula C35H46BN and a molecular weight of 491.57 g/mol. Its IUPAC name is propylazanium;tetrakis(2,4-dimethylphenyl)boranuide.

Molecular Properties

Compound Namepropylazanium;tetrakis(2,4-dimethylphenyl)boranuide
PubChem CID23187166
Molecular FormulaC35H46BN
Molecular Weight491.57 g/mol
Exact Mass491.37
IUPAC Namepropylazanium;tetrakis(2,4-dimethylphenyl)boranuide
SMILESCCC[NH3+].Cc1ccc([B-](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1
InChIInChI=1S/C32H36B.C3H9N/c1-21-9-13-29(25(5)17-21)33(30-14-10-22(2)18-26(30)6,31-15-11-23(3)19-27(31)7)32-16-12-24(4)20-28(32)8;1-2-3-4/h9-20H,1-8H3;2-4H2,1H3/q-1;/p+1
InChIKeyDXIRZLYJVKEYJT-UHFFFAOYSA-O
XLogP5.17
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propylazanium;tetrakis(2,4-dimethylphenyl)boranuide?
The IUPAC name of propylazanium;tetrakis(2,4-dimethylphenyl)boranuide (CID 23187166) is propylazanium;tetrakis(2,4-dimethylphenyl)boranuide.
What is the SMILES notation for propylazanium;tetrakis(2,4-dimethylphenyl)boranuide?
The canonical SMILES for propylazanium;tetrakis(2,4-dimethylphenyl)boranuide is CCC[NH3+].Cc1ccc([B-](c2ccc(C)cc2C)(c2ccc(C)cc2C)c2ccc(C)cc2C)c(C)c1.
What is the InChIKey of propylazanium;tetrakis(2,4-dimethylphenyl)boranuide?
The InChIKey is DXIRZLYJVKEYJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36B.C3H9N/c1-21-9-13-29(25(5)17-21)33(30-14-10-22(2)18-26(30)6,31-15-11-23(3)19-27(31)7)32-16-12-24(4)20-28(32)8;1-2-3-4/h9-20H,1-8H3;2-4H2,1H3/q-1;/p+1.
What are the key properties of propylazanium;tetrakis(2,4-dimethylphenyl)boranuide?
propylazanium;tetrakis(2,4-dimethylphenyl)boranuide has a molecular weight of 491.57 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for propylazanium;tetrakis(2,4-dimethylphenyl)boranuide is sourced from PubChem (CID 23187166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).