ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide

C11H27I2NS — CID 21150115

IUPACethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide
SMILESCC[S+](C)CCCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C11H27NS.2HI/c1-6-12(3,4)10-8-9-11-13(5)7-2;;/h6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyUMIAIDZPUWAVQQ-UHFFFAOYSA-L
MW459.22 g/mol
LogP-3.86
Rot. Bonds7

About ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide

ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide (PubChem CID 21150115) has the molecular formula C11H27I2NS and a molecular weight of 459.22 g/mol. Its IUPAC name is ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide.

Molecular Properties

Compound Nameethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide
PubChem CID21150115
Molecular FormulaC11H27I2NS
Molecular Weight459.22 g/mol
Exact Mass459.00
IUPAC Nameethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide
SMILESCC[S+](C)CCCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C11H27NS.2HI/c1-6-12(3,4)10-8-9-11-13(5)7-2;;/h6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyUMIAIDZPUWAVQQ-UHFFFAOYSA-L
XLogP-3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 5-3.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide?
The IUPAC name of ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide (CID 21150115) is ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide.
What is the SMILES notation for ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide?
The canonical SMILES for ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide is CC[S+](C)CCCC[N+](C)(C)CC.[I-].[I-].
What is the InChIKey of ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide?
The InChIKey is UMIAIDZPUWAVQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H27NS.2HI/c1-6-12(3,4)10-8-9-11-13(5)7-2;;/h6-11H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide?
ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide has a molecular weight of 459.22 g/mol, XLogP of -3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[4-[ethyl(methyl)sulfonio]butyl]-dimethylazanium diiodide is sourced from PubChem (CID 21150115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).