trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide

C14H28I2N4O2 — CID 18528221

IUPACtrimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOc1ccc(=O)n(CC[N+](C)(C)C)n1.[I-].[I-]
InChIInChI=1S/C14H28N4O2.2HI/c1-17(2,3)10-9-16-14(19)8-7-13(15-16)20-12-11-18(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyVOPNNSGXLKPTRC-UHFFFAOYSA-L
MW538.21 g/mol
LogP-5.96
Rot. Bonds7

About trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide

trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide (PubChem CID 18528221) has the molecular formula C14H28I2N4O2 and a molecular weight of 538.21 g/mol. Its IUPAC name is trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide
PubChem CID18528221
Molecular FormulaC14H28I2N4O2
Molecular Weight538.21 g/mol
Exact Mass538.03
IUPAC Nametrimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOc1ccc(=O)n(CC[N+](C)(C)C)n1.[I-].[I-]
InChIInChI=1S/C14H28N4O2.2HI/c1-17(2,3)10-9-16-14(19)8-7-13(15-16)20-12-11-18(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyVOPNNSGXLKPTRC-UHFFFAOYSA-L
XLogP-5.96
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.21
LogP ≤ 5-5.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide (CID 18528221) is trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide is C[N+](C)(C)CCOc1ccc(=O)n(CC[N+](C)(C)C)n1.[I-].[I-].
What is the InChIKey of trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide?
The InChIKey is VOPNNSGXLKPTRC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H28N4O2.2HI/c1-17(2,3)10-9-16-14(19)8-7-13(15-16)20-12-11-18(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide?
trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide has a molecular weight of 538.21 g/mol, XLogP of -5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[6-oxo-3-[2-(trimethylazaniumyl)ethoxy]pyridazin-1-yl]ethyl]azanium diiodide is sourced from PubChem (CID 18528221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).