ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide

C20H34I2N2O4 — CID 24833210

IUPACethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCOC(=O)c1ccccc1C(=O)OCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C20H34N2O4.2HI/c1-7-21(3,4)13-15-25-19(23)17-11-9-10-12-18(17)20(24)26-16-14-22(5,6)8-2;;/h9-12H,7-8,13-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJEGWYZUUPMPEKZ-UHFFFAOYSA-L
MW620.31 g/mol
LogP-3.80
Rot. Bonds10

About ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide

ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide (PubChem CID 24833210) has the molecular formula C20H34I2N2O4 and a molecular weight of 620.31 g/mol. Its IUPAC name is ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide.

Molecular Properties

Compound Nameethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
PubChem CID24833210
Molecular FormulaC20H34I2N2O4
Molecular Weight620.31 g/mol
Exact Mass620.06
IUPAC Nameethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCOC(=O)c1ccccc1C(=O)OCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C20H34N2O4.2HI/c1-7-21(3,4)13-15-25-19(23)17-11-9-10-12-18(17)20(24)26-16-14-22(5,6)8-2;;/h9-12H,7-8,13-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJEGWYZUUPMPEKZ-UHFFFAOYSA-L
XLogP-3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.31
LogP ≤ 5-3.80
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

trimethyl-[2-[2-[2-(trimethylazaniumyl)ethoxycarbonyl]benzoyl]oxyethyl]azanium diiodide
CID 24836782
2-(4-amino-2-hydroxybenzoyl)oxyethyl-ethyl-dimethylazanium iodide
CID 18417813
dibutyl benzene-1,2-dicarboxylate
CID 69108201
ethyl-dimethyl-[2-(3-methyl-1-benzofuran-2-carbonyl)oxyethyl]azanium
CID 3143037
magnesium;hydride;2-(2-hydroxybenzoyl)oxyethyl-trimethylazanium
CID 172995002
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
CID 18528267
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
ditridecyl benzene-1,2-dicarboxylate
CID 8379
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide?
The IUPAC name of ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide (CID 24833210) is ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide.
What is the SMILES notation for ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide?
The canonical SMILES for ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide is CC[N+](C)(C)CCOC(=O)c1ccccc1C(=O)OCC[N+](C)(C)CC.[I-].[I-].
What is the InChIKey of ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide?
The InChIKey is JEGWYZUUPMPEKZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H34N2O4.2HI/c1-7-21(3,4)13-15-25-19(23)17-11-9-10-12-18(17)20(24)26-16-14-22(5,6)8-2;;/h9-12H,7-8,13-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide?
ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide has a molecular weight of 620.31 g/mol, XLogP of -3.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide is sourced from PubChem (CID 24833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).