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

C14H28N2O4+2 — CID 6913709

IUPACtrimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)/C=C\C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C14H28N2O4/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/q+2/b8-7-
InChIKeyOQLMEQUXMZVUOM-FPLPWBNLSA-N
MW288.39 g/mol
LogP0.04
Rot. Bonds8

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

trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium (PubChem CID 6913709) has the molecular formula C14H28N2O4+2 and a molecular weight of 288.39 g/mol. Its IUPAC name is trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium
PubChem CID6913709
Molecular FormulaC14H28N2O4+2
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Nametrimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium
SMILESC[N+](C)(C)CCOC(=O)/C=C\C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C14H28N2O4/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/q+2/b8-7-
InChIKeyOQLMEQUXMZVUOM-FPLPWBNLSA-N
XLogP0.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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?
The IUPAC name of trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium (CID 6913709) is trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium.
What is the SMILES notation for trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium?
The canonical SMILES for trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium is C[N+](C)(C)CCOC(=O)/C=C\C(=O)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium?
The InChIKey is OQLMEQUXMZVUOM-FPLPWBNLSA-N. The full InChI is InChI=1S/C14H28N2O4/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/q+2/b8-7-.
What are the key properties of trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium?
trimethyl-[2-[(Z)-4-oxo-4-[2-(trimethylazaniumyl)ethoxy]but-2-enoyl]oxyethyl]azanium has a molecular weight of 288.39 g/mol, XLogP of 0.04, 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 is sourced from PubChem (CID 6913709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).