triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide

C13H31I2NS — CID 21150150

IUPACtriethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide
SMILESCC[S+](C)CCCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C13H31NS.2HI/c1-6-14(7-2,8-3)12-10-11-13-15(5)9-4;;/h6-13H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJWZUJYULYWSDDN-UHFFFAOYSA-L
MW487.27 g/mol
LogP-3.08
Rot. Bonds9

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

triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide (PubChem CID 21150150) has the molecular formula C13H31I2NS and a molecular weight of 487.27 g/mol. Its IUPAC name is triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide.

Molecular Properties

Compound Nametriethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide
PubChem CID21150150
Molecular FormulaC13H31I2NS
Molecular Weight487.27 g/mol
Exact Mass487.03
IUPAC Nametriethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide
SMILESCC[S+](C)CCCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C13H31NS.2HI/c1-6-14(7-2,8-3)12-10-11-13-15(5)9-4;;/h6-13H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJWZUJYULYWSDDN-UHFFFAOYSA-L
XLogP-3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.27
LogP ≤ 5-3.08
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 triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide?
The IUPAC name of triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide (CID 21150150) is triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide.
What is the SMILES notation for triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide?
The canonical SMILES for triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide is CC[S+](C)CCCC[N+](CC)(CC)CC.[I-].[I-].
What is the InChIKey of triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide?
The InChIKey is JWZUJYULYWSDDN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H31NS.2HI/c1-6-14(7-2,8-3)12-10-11-13-15(5)9-4;;/h6-13H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide?
triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide has a molecular weight of 487.27 g/mol, XLogP of -3.08, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[4-[ethyl(methyl)sulfonio]butyl]azanium diiodide is sourced from PubChem (CID 21150150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).