4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide

C11H27I2NS — CID 21150074

IUPAC4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CCCC[S+](C)C.[I-].[I-]
InChIInChI=1S/C11H27NS.2HI/c1-6-12(3,7-2)10-8-9-11-13(4)5;;/h6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJXKKHWZCWUXCQE-UHFFFAOYSA-L
MW459.22 g/mol
LogP-3.86
Rot. Bonds7

About 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide

4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide (PubChem CID 21150074) has the molecular formula C11H27I2NS and a molecular weight of 459.22 g/mol. Its IUPAC name is 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide.

Molecular Properties

Compound Name4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide
PubChem CID21150074
Molecular FormulaC11H27I2NS
Molecular Weight459.22 g/mol
Exact Mass459.00
IUPAC Name4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide
SMILESCC[N+](C)(CC)CCCC[S+](C)C.[I-].[I-]
InChIInChI=1S/C11H27NS.2HI/c1-6-12(3,7-2)10-8-9-11-13(4)5;;/h6-11H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyJXKKHWZCWUXCQE-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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Related Compounds

3-(Diethylamino)propyl thiocyanate
CID 44385370
Ammonium, (3-(dimethylsulfonio)propyl)trimethyl-, diiodide
CID 30929
4-(Diethylamino)butyl thiocyanate;hydrochloride
CID 45263076
1-Propanaminium, N,N,N-trimethyl-3-(methylthio)-, iodide
CID 3026748
3-methylsulfanyl-N,N-bis(3-methylsulfanylpropyl)propan-1-amine
CID 373739
N,N-dimethyl-2,4-bis(methylsulfanyl)butan-1-amine
CID 14948466
3-[Iodo(dimethyl)-lambda4-sulfanyl]propyl-trimethylazanium iodide
CID 134994476
1-Propanaminium, 3-(dimethylsulfonio)-N,N,N-trimethyl-
CID 30930
(4-(Diethylsulfonio)butyl)triethylammonium diiodide
CID 3026529
(4-(Dimethylsulfonio)butyl)trimethylammonium diiodide
CID 3026585
3-(Ethylmercapto)propyltrimethylammonium iodide
CID 3026644
(3-(Propylthio)propyl)trimethylammonium iodide
CID 3026768

Frequently Asked Questions

What is the IUPAC name of 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide?
The IUPAC name of 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide (CID 21150074) is 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide.
What is the SMILES notation for 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide?
The canonical SMILES for 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide is CC[N+](C)(CC)CCCC[S+](C)C.[I-].[I-].
What is the InChIKey of 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide?
The InChIKey is JXKKHWZCWUXCQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H27NS.2HI/c1-6-12(3,7-2)10-8-9-11-13(4)5;;/h6-11H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide?
4-dimethylsulfoniobutyl-diethyl-methylazanium 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 4-dimethylsulfoniobutyl-diethyl-methylazanium diiodide is sourced from PubChem (CID 21150074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).