trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide

C14H28I2N2O4 — CID 6444882

IUPACtrimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)/C=C\C(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H28N2O4.2HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/q+2;;/p-2/b8-7-;;
InChIKeyUCTSUCNPHOPEPQ-OTMFCZTRSA-L
MW542.20 g/mol
LogP-5.95
Rot. Bonds8

About trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide

trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide (PubChem CID 6444882) has the molecular formula C14H28I2N2O4 and a molecular weight of 542.20 g/mol. Its IUPAC name is trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide
PubChem CID6444882
Molecular FormulaC14H28I2N2O4
Molecular Weight542.20 g/mol
Exact Mass542.01
IUPAC Nametrimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)/C=C\C(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C14H28N2O4.2HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/q+2;;/p-2/b8-7-;;
InChIKeyUCTSUCNPHOPEPQ-OTMFCZTRSA-L
XLogP-5.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.20
LogP ≤ 5-5.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide (CID 6444882) is trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide is C[N+](C)(C)CCOC(=O)/C=C\C(=O)OCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide?
The InChIKey is UCTSUCNPHOPEPQ-OTMFCZTRSA-L. The full InChI is InChI=1S/C14H28N2O4.2HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;/h7-8H,9-12H2,1-6H3;2*1H/q+2;;/p-2/b8-7-;;.
What are the key properties of trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide?
trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide has a molecular weight of 542.20 g/mol, XLogP of -5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium diiodide is sourced from PubChem (CID 6444882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).