bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium

C10H16N7O17+ — CID 90285497

IUPACbis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
SMILESO=[N+]([O-])CC(CO[N+](=O)[O-])(CO[N+](=O)OCC(CO[N+](=O)[O-])(C[N+](=O)[O-])C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C10H16N7O17/c18-11(19)1-9(2-12(20)21,5-31-15(26)27)7-33-17(30)34-8-10(3-13(22)23,4-14(24)25)6-32-16(28)29/h1-8H2/q+1
InChIKeyWTUALGBFKXPZQP-UHFFFAOYSA-N
MW506.27 g/mol
LogP-1.88
Rot. Bonds20

About bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium

bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium (PubChem CID 90285497) has the molecular formula C10H16N7O17+ and a molecular weight of 506.27 g/mol. Its IUPAC name is bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium.

Molecular Properties

Compound Namebis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
PubChem CID90285497
Molecular FormulaC10H16N7O17+
Molecular Weight506.27 g/mol
Exact Mass506.06
IUPAC Namebis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium
SMILESO=[N+]([O-])CC(CO[N+](=O)[O-])(CO[N+](=O)OCC(CO[N+](=O)[O-])(C[N+](=O)[O-])C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C10H16N7O17/c18-11(19)1-9(2-12(20)21,5-31-15(26)27)7-33-17(30)34-8-10(3-13(22)23,4-14(24)25)6-32-16(28)29/h1-8H2/q+1
InChIKeyWTUALGBFKXPZQP-UHFFFAOYSA-N
XLogP-1.88
TPSA315.84 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.27
LogP ≤ 5-1.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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

[2-(methoxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 86756333
[4-hydroxy-2,2-bis(nitrooxymethyl)butyl] nitrate
CID 88530436
[5-hydroxy-2-(hydroxymethyl)-2-(nitrooxymethyl)pentyl] nitrate
CID 91131370
4-nitrooxy-3,3-bis(nitrooxymethyl)butanoic acid
CID 86197232
[2,2-bis(nitrooxymethyl)-5-oxopentyl] nitrate
CID 59748996
[4,4-dimethyl-2,2-bis(nitrooxymethyl)hexyl] nitrate
CID 89376990
[2-ethyl-5,5-dimethyl-2-(nitrooxymethyl)hexyl] nitrate
CID 90323338
(2,2,3,3,4,4,5,5-octafluoro-6-nitrooxyhexyl) nitrate
CID 139201473
2,2,4,4-tetramethyl-3-(nitromethyl)pentan-3-ol
CID 22000470
2,2-difluoro-3-nitropropanoic acid
CID 87346601
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
5-chlorotetrazine;[2-(hydroxymethyl)-3-nitrooxy-2-(nitrooxymethyl)propyl] nitrate
CID 118693224

Frequently Asked Questions

What is the IUPAC name of bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium?
The IUPAC name of bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium (CID 90285497) is bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium.
What is the SMILES notation for bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium?
The canonical SMILES for bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium is O=[N+]([O-])CC(CO[N+](=O)[O-])(CO[N+](=O)OCC(CO[N+](=O)[O-])(C[N+](=O)[O-])C[N+](=O)[O-])C[N+](=O)[O-].
What is the InChIKey of bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium?
The InChIKey is WTUALGBFKXPZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N7O17/c18-11(19)1-9(2-12(20)21,5-31-15(26)27)7-33-17(30)34-8-10(3-13(22)23,4-14(24)25)6-32-16(28)29/h1-8H2/q+1.
What are the key properties of bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium?
bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium has a molecular weight of 506.27 g/mol, XLogP of -1.88, 20 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,2-bis(nitromethyl)-3-nitrooxypropoxy]-oxoazanium is sourced from PubChem (CID 90285497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).