ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide

C16H34I2N2O4 — CID 18528267

IUPACethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C16H34N2O4.2HI/c1-7-17(3,4)11-13-21-15(19)9-10-16(20)22-14-12-18(5,6)8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJRSCAPFDWVMKBN-UHFFFAOYSA-L
MW572.27 g/mol
LogP-4.95
Rot. Bonds11

About ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide

ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide (PubChem CID 18528267) has the molecular formula C16H34I2N2O4 and a molecular weight of 572.27 g/mol. Its IUPAC name is ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide.

Molecular Properties

Compound Nameethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
PubChem CID18528267
Molecular FormulaC16H34I2N2O4
Molecular Weight572.27 g/mol
Exact Mass572.06
IUPAC Nameethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C16H34N2O4.2HI/c1-7-17(3,4)11-13-21-15(19)9-10-16(20)22-14-12-18(5,6)8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJRSCAPFDWVMKBN-UHFFFAOYSA-L
XLogP-4.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.27
LogP ≤ 5-4.95
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

ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide
CID 24832972
ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide
CID 158853950
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
(4-ethoxy-4-oxobutyl)-ethyl-dimethylazanium bromide
CID 86670060
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
2-decanoyloxyethyl-dimethyl-(nonoxymethyl)azanium
CID 11430502
2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium
CID 11340545
dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
CID 10440557
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
ethyl-[2-[2-[2-[ethyl(dimethyl)azaniumyl]ethoxycarbonyl]benzoyl]oxyethyl]-dimethylazanium diiodide
CID 24833210

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide?
The IUPAC name of ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide (CID 18528267) is ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide.
What is the SMILES notation for ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide?
The canonical SMILES for ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide is CC[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)CC.[I-].[I-].
What is the InChIKey of ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide?
The InChIKey is JRSCAPFDWVMKBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H34N2O4.2HI/c1-7-17(3,4)11-13-21-15(19)9-10-16(20)22-14-12-18(5,6)8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide?
ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide has a molecular weight of 572.27 g/mol, XLogP of -4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide is sourced from PubChem (CID 18528267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).