tetrabutylazanium;2,4,6-trinitrophenol

C22H39N4O7+ — CID 88714512

IUPACtetrabutylazanium;2,4,6-trinitrophenol
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H36N.C6H3N3O7/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-16H2,1-4H3;1-2,10H/q+1;
InChIKeyHATVYMZYGANAFO-UHFFFAOYSA-N
MW471.58 g/mol
LogP6.12
Rot. Bonds15

About tetrabutylazanium;2,4,6-trinitrophenol

tetrabutylazanium;2,4,6-trinitrophenol (PubChem CID 88714512) has the molecular formula C22H39N4O7+ and a molecular weight of 471.58 g/mol. Its IUPAC name is tetrabutylazanium;2,4,6-trinitrophenol.

Molecular Properties

Compound Nametetrabutylazanium;2,4,6-trinitrophenol
PubChem CID88714512
Molecular FormulaC22H39N4O7+
Molecular Weight471.58 g/mol
Exact Mass471.28
IUPAC Nametetrabutylazanium;2,4,6-trinitrophenol
SMILESCCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H36N.C6H3N3O7/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-16H2,1-4H3;1-2,10H/q+1;
InChIKeyHATVYMZYGANAFO-UHFFFAOYSA-N
XLogP6.12
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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titanium;2,4,6-trinitrophenol
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CID 87277719
CID 87277719
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CID 3809844
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
(2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium
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N',N'-bis(2-chloroethyl)-N,N-diethylbutane-1,4-diamine oxide;bis(2,4,6-trinitrophenol)
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Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;2,4,6-trinitrophenol?
The IUPAC name of tetrabutylazanium;2,4,6-trinitrophenol (CID 88714512) is tetrabutylazanium;2,4,6-trinitrophenol.
What is the SMILES notation for tetrabutylazanium;2,4,6-trinitrophenol?
The canonical SMILES for tetrabutylazanium;2,4,6-trinitrophenol is CCCC[N+](CCCC)(CCCC)CCCC.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of tetrabutylazanium;2,4,6-trinitrophenol?
The InChIKey is HATVYMZYGANAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.C6H3N3O7/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h5-16H2,1-4H3;1-2,10H/q+1;.
What are the key properties of tetrabutylazanium;2,4,6-trinitrophenol?
tetrabutylazanium;2,4,6-trinitrophenol has a molecular weight of 471.58 g/mol, XLogP of 6.12, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;2,4,6-trinitrophenol is sourced from PubChem (CID 88714512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).