bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium

C14H28N3O7+ — CID 88847168

IUPACbis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
SMILESCCCCC(C)(C[N+](=O)[O-])O[N+](=O)OC(C)(CCCC)C[N+](=O)[O-]
InChIInChI=1S/C14H28N3O7/c1-5-7-9-13(3,11-15(18)19)23-17(22)24-14(4,10-8-6-2)12-16(20)21/h5-12H2,1-4H3/q+1
InChIKeyAPVKPNNHKAJICS-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.08
Rot. Bonds14

About bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium

bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium (PubChem CID 88847168) has the molecular formula C14H28N3O7+ and a molecular weight of 350.39 g/mol. Its IUPAC name is bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium.

Molecular Properties

Compound Namebis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
PubChem CID88847168
Molecular FormulaC14H28N3O7+
Molecular Weight350.39 g/mol
Exact Mass350.19
IUPAC Namebis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium
SMILESCCCCC(C)(C[N+](=O)[O-])O[N+](=O)OC(C)(CCCC)C[N+](=O)[O-]
InChIInChI=1S/C14H28N3O7/c1-5-7-9-13(3,11-15(18)19)23-17(22)24-14(4,10-8-6-2)12-16(20)21/h5-12H2,1-4H3/q+1
InChIKeyAPVKPNNHKAJICS-UHFFFAOYSA-N
XLogP3.08
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.08
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'}

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Related Compounds

[5-hydroxy-5-(nitromethyl)nonan-2-yl] nitrate
CID 177458309
dibutoxy(oxo)azanium;2-methyl-2-nitropropane
CID 87328716
(2R)-1,1,1-trifluoro-2-(nitromethyl)pentan-2-ol
CID 134944064
1-(5-methylnonan-5-yloxy)ethane-1,1-diol
CID 54213757
(3-methyl-1-nitrooxyhexan-3-yl) nitrate
CID 122197527
diethyl 2-(2-methyl-1-nitro-3-oxooctan-2-yl)propanedioate
CID 10382928
[2,2,6,6-tetramethyl-4-(nitromethyl)heptan-4-yl] nitrate
CID 54132866
1-(nitromethoxy)butane
CID 123841450
N-(2-bromohexan-2-yl)-1-nitroethanimine
CID 173486802
1-nitrotriacontane
CID 154217337
2-butyl-2-nitroheptan-1-ol
CID 87201188
3-methylheptan-3-yl dihydrogen phosphate
CID 152563174

Frequently Asked Questions

What is the IUPAC name of bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium?
The IUPAC name of bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium (CID 88847168) is bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium.
What is the SMILES notation for bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium?
The canonical SMILES for bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium is CCCCC(C)(C[N+](=O)[O-])O[N+](=O)OC(C)(CCCC)C[N+](=O)[O-].
What is the InChIKey of bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium?
The InChIKey is APVKPNNHKAJICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N3O7/c1-5-7-9-13(3,11-15(18)19)23-17(22)24-14(4,10-8-6-2)12-16(20)21/h5-12H2,1-4H3/q+1.
What are the key properties of bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium?
bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium has a molecular weight of 350.39 g/mol, XLogP of 3.08, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methyl-1-nitrohexan-2-yl)oxy]-oxoazanium is sourced from PubChem (CID 88847168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).