diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide

C12H29I2NS — CID 21150084

IUPACdiethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide
SMILESCC[S+](C)CCCC[N+](C)(CC)CC.[I-].[I-]
InChIInChI=1S/C12H29NS.2HI/c1-6-13(4,7-2)11-9-10-12-14(5)8-3;;/h6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyAFHJHEVFKOPHMM-UHFFFAOYSA-L
MW473.25 g/mol
LogP-3.47
Rot. Bonds8

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

diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide (PubChem CID 21150084) has the molecular formula C12H29I2NS and a molecular weight of 473.25 g/mol. Its IUPAC name is diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide.

Molecular Properties

Compound Namediethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide
PubChem CID21150084
Molecular FormulaC12H29I2NS
Molecular Weight473.25 g/mol
Exact Mass473.01
IUPAC Namediethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide
SMILESCC[S+](C)CCCC[N+](C)(CC)CC.[I-].[I-]
InChIInChI=1S/C12H29NS.2HI/c1-6-13(4,7-2)11-9-10-12-14(5)8-3;;/h6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyAFHJHEVFKOPHMM-UHFFFAOYSA-L
XLogP-3.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.25
LogP ≤ 5-3.47
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 diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide?
The IUPAC name of diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide (CID 21150084) is diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide.
What is the SMILES notation for diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide?
The canonical SMILES for diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide is CC[S+](C)CCCC[N+](C)(CC)CC.[I-].[I-].
What is the InChIKey of diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide?
The InChIKey is AFHJHEVFKOPHMM-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H29NS.2HI/c1-6-13(4,7-2)11-9-10-12-14(5)8-3;;/h6-12H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide?
diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide has a molecular weight of 473.25 g/mol, XLogP of -3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[4-[ethyl(methyl)sulfonio]butyl]-methylazanium diiodide is sourced from PubChem (CID 21150084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).