dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane

C7H17N5O3+2 — CID 6332757

IUPACdihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
SMILESC[N+]12CN3CN(CN(C3)C1)C2.O=[N+](O)O
InChIInChI=1S/C7H15N4.H2NO3/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;2-1(3)4/h2-7H2,1H3;(H2,2,3,4)/q2*+1
InChIKeyAVONMYAVPGYYGM-UHFFFAOYSA-N
MW219.24 g/mol
LogP-1.33
Rot. Bonds

About dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane

dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane (PubChem CID 6332757) has the molecular formula C7H17N5O3+2 and a molecular weight of 219.24 g/mol. Its IUPAC name is dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Namedihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
PubChem CID6332757
Molecular FormulaC7H17N5O3+2
Molecular Weight219.24 g/mol
Exact Mass219.13
IUPAC Namedihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
SMILESC[N+]12CN3CN(CN(C3)C1)C2.O=[N+](O)O
InChIInChI=1S/C7H15N4.H2NO3/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;2-1(3)4/h2-7H2,1H3;(H2,2,3,4)/q2*+1
InChIKeyAVONMYAVPGYYGM-UHFFFAOYSA-N
XLogP-1.33
TPSA70.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
The IUPAC name of dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane (CID 6332757) is dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
The canonical SMILES for dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane is C[N+]12CN3CN(CN(C3)C1)C2.O=[N+](O)O.
What is the InChIKey of dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
The InChIKey is AVONMYAVPGYYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N4.H2NO3/c1-11-5-8-2-9(6-11)4-10(3-8)7-11;2-1(3)4/h2-7H2,1H3;(H2,2,3,4)/q2*+1.
What are the key properties of dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane?
dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane has a molecular weight of 219.24 g/mol, XLogP of -1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)azanium;1-methyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 6332757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).