ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide

C14H32I2N2O2 — CID 24832972

IUPACethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCOC(=O)CC(C)[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C14H32N2O2.2HI/c1-8-15(4,5)10-11-18-14(17)12-13(3)16(6,7)9-2;;/h13H,8-12H2,1-7H3;2*1H/q+2;;/p-2
InChIKeySTEDLDZLWLWWEZ-UHFFFAOYSA-L
MW514.23 g/mol
LogP-4.49
Rot. Bonds8

About ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide

ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide (PubChem CID 24832972) has the molecular formula C14H32I2N2O2 and a molecular weight of 514.23 g/mol. Its IUPAC name is ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide.

Molecular Properties

Compound Nameethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide
PubChem CID24832972
Molecular FormulaC14H32I2N2O2
Molecular Weight514.23 g/mol
Exact Mass514.06
IUPAC Nameethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCOC(=O)CC(C)[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C14H32N2O2.2HI/c1-8-15(4,5)10-11-18-14(17)12-13(3)16(6,7)9-2;;/h13H,8-12H2,1-7H3;2*1H/q+2;;/p-2
InChIKeySTEDLDZLWLWWEZ-UHFFFAOYSA-L
XLogP-4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.23
LogP ≤ 5-4.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
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dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
CID 123351545
2-(4,5-dimethylhexa-1,5-dien-2-yloxy)ethyl-ethyl-dimethylazanium
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CID 24833210
dimethyl-bis[2-(3-oxobutanoyloxy)ethyl]azanium
CID 162501246
2-decanoyloxyethyl-dimethyl-(nonoxymethyl)azanium
CID 11430502
2-decanoyloxyethyl-(dodecoxymethyl)-dimethylazanium
CID 11340545
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
2-(3-amino-3-carboxypropanoyl)oxyethyl-(fluoromethyl)-dimethylazanium;chloride;hydrochloride
CID 174202164
pentyl 4,4-dihydroxy-3-methylbutanoate
CID 89428735

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide?
The IUPAC name of ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide (CID 24832972) is ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide.
What is the SMILES notation for ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide?
The canonical SMILES for ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide is CC[N+](C)(C)CCOC(=O)CC(C)[N+](C)(C)CC.[I-].[I-].
What is the InChIKey of ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide?
The InChIKey is STEDLDZLWLWWEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H32N2O2.2HI/c1-8-15(4,5)10-11-18-14(17)12-13(3)16(6,7)9-2;;/h13H,8-12H2,1-7H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide?
ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide has a molecular weight of 514.23 g/mol, XLogP of -4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[3-[ethyl(dimethyl)azaniumyl]butanoyloxy]ethyl]-dimethylazanium diiodide is sourced from PubChem (CID 24832972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).