trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide

C14H30IN2O4+ — CID 54611634

IUPACtrimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide
SMILESC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C14H30N2O4.HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;/h7-12H2,1-6H3;1H/q+2;/p-1
InChIKeyJXQQSSHAJZYUMK-UHFFFAOYSA-M
MW417.31 g/mol
LogP-2.73
Rot. Bonds9

About trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide

trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide (PubChem CID 54611634) has the molecular formula C14H30IN2O4+ and a molecular weight of 417.31 g/mol. Its IUPAC name is trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide
PubChem CID54611634
Molecular FormulaC14H30IN2O4+
Molecular Weight417.31 g/mol
Exact Mass417.12
IUPAC Nametrimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide
SMILESC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[I-]
InChIInChI=1S/C14H30N2O4.HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;/h7-12H2,1-6H3;1H/q+2;/p-1
InChIKeyJXQQSSHAJZYUMK-UHFFFAOYSA-M
XLogP-2.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 5-2.73
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-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide?
The IUPAC name of trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide (CID 54611634) is trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide.
What is the SMILES notation for trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide?
The canonical SMILES for trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide is C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[I-].
What is the InChIKey of trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide?
The InChIKey is JXQQSSHAJZYUMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H30N2O4.HI/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;/h7-12H2,1-6H3;1H/q+2;/p-1.
What are the key properties of trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide?
trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide has a molecular weight of 417.31 g/mol, XLogP of -2.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl]oxyethyl]azanium iodide is sourced from PubChem (CID 54611634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).