4-diethylsulfoniobutyl(triethyl)azanium diiodide

C14H33I2NS — CID 3026529

IUPAC4-diethylsulfoniobutyl(triethyl)azanium diiodide
SMILESCC[S+](CC)CCCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C14H33NS.2HI/c1-6-15(7-2,8-3)13-11-12-14-16(9-4)10-5;;/h6-14H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyMNSPBXQASMQZMC-UHFFFAOYSA-L
MW501.30 g/mol
LogP-2.69
Rot. Bonds10

About 4-diethylsulfoniobutyl(triethyl)azanium diiodide

4-diethylsulfoniobutyl(triethyl)azanium diiodide (PubChem CID 3026529) has the molecular formula C14H33I2NS and a molecular weight of 501.30 g/mol. Its IUPAC name is 4-diethylsulfoniobutyl(triethyl)azanium diiodide.

Molecular Properties

Compound Name4-diethylsulfoniobutyl(triethyl)azanium diiodide
PubChem CID3026529
Molecular FormulaC14H33I2NS
Molecular Weight501.30 g/mol
Exact Mass501.04
IUPAC Name4-diethylsulfoniobutyl(triethyl)azanium diiodide
SMILESCC[S+](CC)CCCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C14H33NS.2HI/c1-6-15(7-2,8-3)13-11-12-14-16(9-4)10-5;;/h6-14H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyMNSPBXQASMQZMC-UHFFFAOYSA-L
XLogP-2.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.30
LogP ≤ 5-2.69
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 4-diethylsulfoniobutyl(triethyl)azanium diiodide?
The IUPAC name of 4-diethylsulfoniobutyl(triethyl)azanium diiodide (CID 3026529) is 4-diethylsulfoniobutyl(triethyl)azanium diiodide.
What is the SMILES notation for 4-diethylsulfoniobutyl(triethyl)azanium diiodide?
The canonical SMILES for 4-diethylsulfoniobutyl(triethyl)azanium diiodide is CC[S+](CC)CCCC[N+](CC)(CC)CC.[I-].[I-].
What is the InChIKey of 4-diethylsulfoniobutyl(triethyl)azanium diiodide?
The InChIKey is MNSPBXQASMQZMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H33NS.2HI/c1-6-15(7-2,8-3)13-11-12-14-16(9-4)10-5;;/h6-14H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 4-diethylsulfoniobutyl(triethyl)azanium diiodide?
4-diethylsulfoniobutyl(triethyl)azanium diiodide has a molecular weight of 501.30 g/mol, XLogP of -2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diethylsulfoniobutyl(triethyl)azanium diiodide is sourced from PubChem (CID 3026529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).