4-dimethylsulfoniobutyl(trimethyl)azanium diiodide

C9H23I2NS — CID 3026585

IUPAC4-dimethylsulfoniobutyl(trimethyl)azanium diiodide
SMILESC[S+](C)CCCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C9H23NS.2HI/c1-10(2,3)8-6-7-9-11(4)5;;/h6-9H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyZXXFDLYBTBBTIN-UHFFFAOYSA-L
MW431.17 g/mol
LogP-4.64
Rot. Bonds5

About 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide

4-dimethylsulfoniobutyl(trimethyl)azanium diiodide (PubChem CID 3026585) has the molecular formula C9H23I2NS and a molecular weight of 431.17 g/mol. Its IUPAC name is 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide.

Molecular Properties

Compound Name4-dimethylsulfoniobutyl(trimethyl)azanium diiodide
PubChem CID3026585
Molecular FormulaC9H23I2NS
Molecular Weight431.17 g/mol
Exact Mass430.96
IUPAC Name4-dimethylsulfoniobutyl(trimethyl)azanium diiodide
SMILESC[S+](C)CCCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C9H23NS.2HI/c1-10(2,3)8-6-7-9-11(4)5;;/h6-9H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyZXXFDLYBTBBTIN-UHFFFAOYSA-L
XLogP-4.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.17
LogP ≤ 5-4.64
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-dimethylsulfoniobutyl(trimethyl)azanium diiodide?
The IUPAC name of 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide (CID 3026585) is 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide.
What is the SMILES notation for 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide?
The canonical SMILES for 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide is C[S+](C)CCCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide?
The InChIKey is ZXXFDLYBTBBTIN-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H23NS.2HI/c1-10(2,3)8-6-7-9-11(4)5;;/h6-9H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide?
4-dimethylsulfoniobutyl(trimethyl)azanium diiodide has a molecular weight of 431.17 g/mol, XLogP of -4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethylsulfoniobutyl(trimethyl)azanium diiodide is sourced from PubChem (CID 3026585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).