trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide

C18H30I2N2O4 — CID 24836782

IUPACtrimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1C(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C18H30N2O4.2HI/c1-19(2,3)11-13-23-17(21)15-9-7-8-10-16(15)18(22)24-14-12-20(4,5)6;;/h7-10H,11-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyFNDNQMVJAFMAQT-UHFFFAOYSA-L
MW592.26 g/mol
LogP-4.58
Rot. Bonds8

About trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide

trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide (PubChem CID 24836782) has the molecular formula C18H30I2N2O4 and a molecular weight of 592.26 g/mol. Its IUPAC name is trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
PubChem CID24836782
Molecular FormulaC18H30I2N2O4
Molecular Weight592.26 g/mol
Exact Mass592.03
IUPAC Nametrimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)c1ccccc1C(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C18H30N2O4.2HI/c1-19(2,3)11-13-23-17(21)15-9-7-8-10-16(15)18(22)24-14-12-20(4,5)6;;/h7-10H,11-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyFNDNQMVJAFMAQT-UHFFFAOYSA-L
XLogP-4.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.26
LogP ≤ 5-4.58
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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Related Compounds

magnesium;hydride;2-(2-hydroxybenzoyl)oxyethyl-trimethylazanium
CID 172995002
ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
CID 24833210
CID 66765974
CID 66765974
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
diicosyl benzene-1,2-dicarboxylate
CID 22491819
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide (CID 24836782) is trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide is C[N+](C)(C)CCOC(=O)c1ccccc1C(=O)OCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide?
The InChIKey is FNDNQMVJAFMAQT-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H30N2O4.2HI/c1-19(2,3)11-13-23-17(21)15-9-7-8-10-16(15)18(22)24-14-12-20(4,5)6;;/h7-10H,11-14H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide?
trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide has a molecular weight of 592.26 g/mol, XLogP of -4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide is sourced from PubChem (CID 24836782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).