azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate

C48H69AlN2O8 — CID 174634145

IUPACazane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
SMILESCCCC[Al+2].CCCC[N+](CCCC)(CCCC)CCCC.N.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C16H36N.4C7H6O2.C4H9.Al.H3N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*8-7(9)6-4-2-1-3-5-6;1-3-4-2;;/h5-16H2,1-4H3;4*1-5H,(H,8,9);1,3-4H2,2H3;;1H3/q+1;;;;;;+2;/p-3
InChIKeySKYGHRYAWSDJRD-UHFFFAOYSA-K
MW829.07 g/mol
LogP8.07
Rot. Bonds18

About azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate

azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate (PubChem CID 174634145) has the molecular formula C48H69AlN2O8 and a molecular weight of 829.07 g/mol. Its IUPAC name is azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate.

Molecular Properties

Compound Nameazane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
PubChem CID174634145
Molecular FormulaC48H69AlN2O8
Molecular Weight829.07 g/mol
Exact Mass828.49
IUPAC Nameazane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate
SMILESCCCC[Al+2].CCCC[N+](CCCC)(CCCC)CCCC.N.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C16H36N.4C7H6O2.C4H9.Al.H3N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*8-7(9)6-4-2-1-3-5-6;1-3-4-2;;/h5-16H2,1-4H3;4*1-5H,(H,8,9);1,3-4H2,2H3;;1H3/q+1;;;;;;+2;/p-3
InChIKeySKYGHRYAWSDJRD-UHFFFAOYSA-K
XLogP8.07
TPSA192.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.07
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate 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

4-[(4-carboxyphenyl)disulfanyl]benzoate;tetrabutylazanium
CID 139744999
4-(4-carboxyphenyl)sulfonylbenzoate;tetrapentylazanium
CID 139912052
4-(4-carboxyphenyl)sulfonylbenzoate;tetradodecylazanium
CID 139912071
4-methylbenzoate;tetrabutylazanium
CID 66598661
4-(4-carboxyphenyl)sulfinylbenzoate;tetraheptylazanium
CID 159568803
4-tert-butylbenzoic acid;tetrabutylazanium
CID 66598931
trimethyl(propyl)azanium benzoate
CID 177306641
2-chlorobenzoate;2-chlorobenzoic acid;tetrabutylazanium
CID 173406267
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
dialuminum;tris(octadecanoate);tribenzoate
CID 18366499

Frequently Asked Questions

What is the IUPAC name of azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate?
The IUPAC name of azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate (CID 174634145) is azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate.
What is the SMILES notation for azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate?
The canonical SMILES for azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate is CCCC[Al+2].CCCC[N+](CCCC)(CCCC)CCCC.N.O=C(O)c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate?
The InChIKey is SKYGHRYAWSDJRD-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H36N.4C7H6O2.C4H9.Al.H3N/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;4*8-7(9)6-4-2-1-3-5-6;1-3-4-2;;/h5-16H2,1-4H3;4*1-5H,(H,8,9);1,3-4H2,2H3;;1H3/q+1;;;;;;+2;/p-3.
What are the key properties of azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate?
azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate has a molecular weight of 829.07 g/mol, XLogP of 8.07, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;benzoic acid;butylaluminum(2+);tetrabutylazanium;tribenzoate is sourced from PubChem (CID 174634145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).