tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide

C42H68BNO3 — CID 23284024

IUPACtetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
SMILESCCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C26H32BO3.C16H36N/c1-5-6-7-20-27(21-8-14-24(28-2)15-9-21,22-10-16-25(29-3)17-11-22)23-12-18-26(30-4)19-13-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h8-19H,5-7,20H2,1-4H3;5-16H2,1-4H3/q-1;+1
InChIKeyKZYBUHASZOFOQX-UHFFFAOYSA-N
MW645.82 g/mol
LogP9.38
Rot. Bonds22

About tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide

tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide (PubChem CID 23284024) has the molecular formula C42H68BNO3 and a molecular weight of 645.82 g/mol. Its IUPAC name is tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide.

Molecular Properties

Compound Nametetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
PubChem CID23284024
Molecular FormulaC42H68BNO3
Molecular Weight645.82 g/mol
Exact Mass645.53
IUPAC Nametetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
SMILESCCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C26H32BO3.C16H36N/c1-5-6-7-20-27(21-8-14-24(28-2)15-9-21,22-10-16-25(29-3)17-11-22)23-12-18-26(30-4)19-13-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h8-19H,5-7,20H2,1-4H3;5-16H2,1-4H3/q-1;+1
InChIKeyKZYBUHASZOFOQX-UHFFFAOYSA-N
XLogP9.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(4-methoxyphenyl)-octylboranuide
CID 18400265
lithium butyl-tris(4-methoxyphenyl)boranuide
CID 139652579
butyl-tris(4-methoxyphenyl)boranuide;phenacyl(diphenyl)sulfanium
CID 139642196
butyl-tris(4-methylphenyl)boranuide
CID 18400281
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
CID 87203345
bromo-(4-methoxyphenyl)-pentylphosphane
CID 175046504
tetrabutylazanium;trifluoro-(6-methoxy-3-pyridinyl)boranuide
CID 91641350
tributyl-(4-methoxyphenyl)stannane
CID 2762547
1-methoxy-4-tetradecoxybenzene
CID 91712423
2,2-dimethylpropanoic acid;tributyl-[(4-methoxyphenyl)methyl]azanium
CID 87876090
bis[(4-methoxyphenyl)methyl]-[1-(4-methoxyphenyl)tridecyl]borane;tetrabutylazanium
CID 159311622
iron;tetrabutylazanium;chloride
CID 157427266

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide?
The IUPAC name of tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide (CID 23284024) is tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide.
What is the SMILES notation for tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide?
The canonical SMILES for tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide is CCCCC[B-](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide?
The InChIKey is KZYBUHASZOFOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BO3.C16H36N/c1-5-6-7-20-27(21-8-14-24(28-2)15-9-21,22-10-16-25(29-3)17-11-22)23-12-18-26(30-4)19-13-23;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h8-19H,5-7,20H2,1-4H3;5-16H2,1-4H3/q-1;+1.
What are the key properties of tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide?
tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide has a molecular weight of 645.82 g/mol, XLogP of 9.38, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide is sourced from PubChem (CID 23284024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).