2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid

C7H20N4O18P2 — CID 173139303

IUPAC2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid
SMILESC=O.O=P(O)(O)O.O=P(O)(O)O.O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChIInChI=1S/C6H12N4O9.CH2O.2H3O4P/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16;1-2;2*1-5(2,3)4/h1-6H2;1H2;2*(H3,1,2,3,4)
InChIKeyKAHLCTNFYBEFLB-UHFFFAOYSA-N
MW510.20 g/mol
LogP-3.13
Rot. Bonds12

About 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid

2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid (PubChem CID 173139303) has the molecular formula C7H20N4O18P2 and a molecular weight of 510.20 g/mol. Its IUPAC name is 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid.

Molecular Properties

Compound Name2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid
PubChem CID173139303
Molecular FormulaC7H20N4O18P2
Molecular Weight510.20 g/mol
Exact Mass510.02
IUPAC Name2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid
SMILESC=O.O=P(O)(O)O.O=P(O)(O)O.O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
InChIInChI=1S/C6H12N4O9.CH2O.2H3O4P/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16;1-2;2*1-5(2,3)4/h1-6H2;1H2;2*(H3,1,2,3,4)
InChIKeyKAHLCTNFYBEFLB-UHFFFAOYSA-N
XLogP-3.13
TPSA332.94 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.20
LogP ≤ 5-3.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

CID 170844828
CID 170844828
2-nitrooxyethylphosphonic acid
CID 174730506
2-[nitro-[2-[nitro(2-nitrooxyethyl)amino]ethyl]amino]ethyl nitrate
CID 87945340
2-[bis(2-hydroxyethyl)amino]ethanol;tris(nitric acid);phosphono dihydrogen phosphate;phosphoric acid
CID 173068563
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
2-(dimethylamino)ethyl nitrate;N-methyl-N-[[methyl(nitro)amino]methyl]nitramide;molecular iodine
CID 160596010
6-methoxyhexyl nitrate
CID 25193534
2-[butyl(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 58758794
CID 172744978
CID 172744978
silver;phosphoric acid;nitrate;hydrochloride
CID 174586794
azane;nitric acid;phosphoric acid
CID 173051793
potassium;azane;phosphoric acid;nitrate
CID 174851331

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid?
The IUPAC name of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid (CID 173139303) is 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid.
What is the SMILES notation for 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid?
The canonical SMILES for 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid is C=O.O=P(O)(O)O.O=P(O)(O)O.O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-].
What is the InChIKey of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid?
The InChIKey is KAHLCTNFYBEFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O9.CH2O.2H3O4P/c11-8(12)17-4-1-7(2-5-18-9(13)14)3-6-19-10(15)16;1-2;2*1-5(2,3)4/h1-6H2;1H2;2*(H3,1,2,3,4).
What are the key properties of 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid?
2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid has a molecular weight of 510.20 g/mol, XLogP of -3.13, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-nitrooxyethyl)amino]ethyl nitrate;formaldehyde;phosphoric acid is sourced from PubChem (CID 173139303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).