tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)

C54H92N2O6V — CID 139052518

IUPACtris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)
SMILESCCCCCC[NH+](CCCCCC)CCCCCC.CCCCCC[NH+](CCCCCC)CCCCCC.[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[V+4]
InChIInChI=1S/2C18H39N.3C6H6O2.V/c2*1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;3*7-5-3-1-2-4-6(5)8;/h2*4-18H2,1-3H3;3*1-4,7-8H;/q;;;;;+4/p-4
InChIKeyFVZFZBFDTZDSPZ-UHFFFAOYSA-J
MW916.28 g/mol
LogP8.72
Rot. Bonds30

About tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)

tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+) (PubChem CID 139052518) has the molecular formula C54H92N2O6V and a molecular weight of 916.28 g/mol. Its IUPAC name is tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+).

Molecular Properties

Compound Nametris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)
PubChem CID139052518
Molecular FormulaC54H92N2O6V
Molecular Weight916.28 g/mol
Exact Mass915.64
IUPAC Nametris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)
SMILESCCCCCC[NH+](CCCCCC)CCCCCC.CCCCCC[NH+](CCCCCC)CCCCCC.[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[V+4]
InChIInChI=1S/2C18H39N.3C6H6O2.V/c2*1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;3*7-5-3-1-2-4-6(5)8;/h2*4-18H2,1-3H3;3*1-4,7-8H;/q;;;;;+4/p-4
InChIKeyFVZFZBFDTZDSPZ-UHFFFAOYSA-J
XLogP8.72
TPSA147.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.28
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+) 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

tridodecylazanium iodide
CID 23216258
trihexylazanium bromide
CID 54105866
trioctylazanium hydroxide
CID 22253318
dibutyl(octadecyl)azanium
CID 18405855
tripentylazanium
CID 6993016
benzyl-di(nonyl)azanium chloride
CID 139949788
butyl-hexyl-pentylazanium chloride
CID 139955344
lithium 2-octylphenolate
CID 23700762
cadmium(2+);bis(2-heptylphenolate)
CID 101292517
cadmium(2+);bis(2-undecylphenolate)
CID 101292618
barium(2+);bis(2-decylphenolate)
CID 101292606
octadecyl(diphenyl)azanium
CID 102343449

Frequently Asked Questions

What is the IUPAC name of tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)?
The IUPAC name of tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+) (CID 139052518) is tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+).
What is the SMILES notation for tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)?
The canonical SMILES for tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+) is CCCCCC[NH+](CCCCCC)CCCCCC.CCCCCC[NH+](CCCCCC)CCCCCC.[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[O-]c1ccccc1[O-].[V+4].
What is the InChIKey of tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)?
The InChIKey is FVZFZBFDTZDSPZ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H39N.3C6H6O2.V/c2*1-4-7-10-13-16-19(17-14-11-8-5-2)18-15-12-9-6-3;3*7-5-3-1-2-4-6(5)8;/h2*4-18H2,1-3H3;3*1-4,7-8H;/q;;;;;+4/p-4.
What are the key properties of tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+)?
tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+) has a molecular weight of 916.28 g/mol, XLogP of 8.72, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(benzene-1,2-diolate);bis(trihexylazanium);vanadium(4+) is sourced from PubChem (CID 139052518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).