2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide

C14H22BrN3O5 — CID 141424674

IUPAC2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
SMILESCC[N+](CC)(CC)CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C14H22N3O5.BrH/c1-4-17(5-2,6-3)9-10-22-14-8-7-12(15(18)19)11-13(14)16(20)21;/h7-8,11H,4-6,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyVSRIKEWMUUTFIF-UHFFFAOYSA-M
MW392.25 g/mol
LogP-0.24
Rot. Bonds9

About 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide

2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide (PubChem CID 141424674) has the molecular formula C14H22BrN3O5 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide.

Molecular Properties

Compound Name2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
PubChem CID141424674
Molecular FormulaC14H22BrN3O5
Molecular Weight392.25 g/mol
Exact Mass391.07
IUPAC Name2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
SMILESCC[N+](CC)(CC)CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Br-]
InChIInChI=1S/C14H22N3O5.BrH/c1-4-17(5-2,6-3)9-10-22-14-8-7-12(15(18)19)11-13(14)16(20)21;/h7-8,11H,4-6,9-10H2,1-3H3;1H/q+1;/p-1
InChIKeyVSRIKEWMUUTFIF-UHFFFAOYSA-M
XLogP-0.24
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-dodecoxy-2,4-dinitrobenzene
CID 101149819
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
CID 90487099
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
2-butoxy-5-nitrophenol
CID 141158099
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
4-bromo-2-nitro-1-propoxybenzene
CID 61373992
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
5-nitro-2-tetradecoxyphenol
CID 19747178
[2-acetyloxy-4-(2,4-dinitrophenoxy)butyl] acetate
CID 22763386

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide?
The IUPAC name of 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide (CID 141424674) is 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide.
What is the SMILES notation for 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide?
The canonical SMILES for 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide is CC[N+](CC)(CC)CCOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Br-].
What is the InChIKey of 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide?
The InChIKey is VSRIKEWMUUTFIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N3O5.BrH/c1-4-17(5-2,6-3)9-10-22-14-8-7-12(15(18)19)11-13(14)16(20)21;/h7-8,11H,4-6,9-10H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide?
2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide has a molecular weight of 392.25 g/mol, XLogP of -0.24, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide is sourced from PubChem (CID 141424674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).