tetrabutylazanium;2,4,6-trinitrophenolate

C22H38N4O7 — CID 13504

IUPACtetrabutylazanium;2,4,6-trinitrophenolate
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;/p-1
InChIKeyHATVYMZYGANAFO-UHFFFAOYSA-M
MW470.57 g/mol
LogP5.49
Rot. Bonds15

About tetrabutylazanium;2,4,6-trinitrophenolate

tetrabutylazanium;2,4,6-trinitrophenolate (PubChem CID 13504) has the molecular formula C22H38N4O7 and a molecular weight of 470.57 g/mol. Its IUPAC name is tetrabutylazanium;2,4,6-trinitrophenolate.

Molecular Properties

Compound Nametetrabutylazanium;2,4,6-trinitrophenolate
PubChem CID13504
Molecular FormulaC22H38N4O7
Molecular Weight470.57 g/mol
Exact Mass470.27
IUPAC Nametetrabutylazanium;2,4,6-trinitrophenolate
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;/p-1
InChIKeyHATVYMZYGANAFO-UHFFFAOYSA-M
XLogP5.49
TPSA152.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
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

Ammonium Picrate
CID 8577
Sodium 2,4-dinitrophenolate
CID 70533
Sodium Picramate
CID 5362461
Picric acid, potassium salt
CID 68454
O-(2,4-dinitrophenyl)hydroxylamine
CID 87140
Diazodinitrophenol
CID 5463880
Silver Picrate
CID 8976
Picrate
CID 4432340
Phenol, 2,4-dinitro-, ion(1-)
CID 167909
Tetrabutylammonium 4-nitrophenolate
CID 18148
Picric acid, sodium salt
CID 62496
(Z)-diethylamino-[5-[(Z)-[dimethylamino(oxido)azaniumylidene]amino]oxy-2,4-dinitrophenoxy]imino-oxidoazanium
CID 24767428

Frequently Asked Questions

What is the IUPAC name of tetrabutylazanium;2,4,6-trinitrophenolate?
The IUPAC name of tetrabutylazanium;2,4,6-trinitrophenolate (CID 13504) is tetrabutylazanium;2,4,6-trinitrophenolate.
What is the SMILES notation for tetrabutylazanium;2,4,6-trinitrophenolate?
The canonical SMILES for tetrabutylazanium;2,4,6-trinitrophenolate 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-trinitrophenolate?
The InChIKey is HATVYMZYGANAFO-UHFFFAOYSA-M. 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;/p-1.
What are the key properties of tetrabutylazanium;2,4,6-trinitrophenolate?
tetrabutylazanium;2,4,6-trinitrophenolate has a molecular weight of 470.57 g/mol, XLogP of 5.49, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabutylazanium;2,4,6-trinitrophenolate is sourced from PubChem (CID 13504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).