4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide

C12H29I2NS — CID 21150101

IUPAC4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide
SMILESCC[S+](CC)CCCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C12H29NS.2HI/c1-6-13(4,5)11-9-10-12-14(7-2)8-3;;/h6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyBCHVJDBNNAXXRZ-UHFFFAOYSA-L
MW473.25 g/mol
LogP-3.47
Rot. Bonds8

About 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide

4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide (PubChem CID 21150101) has the molecular formula C12H29I2NS and a molecular weight of 473.25 g/mol. Its IUPAC name is 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide.

Molecular Properties

Compound Name4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide
PubChem CID21150101
Molecular FormulaC12H29I2NS
Molecular Weight473.25 g/mol
Exact Mass473.01
IUPAC Name4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide
SMILESCC[S+](CC)CCCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C12H29NS.2HI/c1-6-13(4,5)11-9-10-12-14(7-2)8-3;;/h6-12H2,1-5H3;2*1H/q+2;;/p-2
InChIKeyBCHVJDBNNAXXRZ-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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Related Compounds

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CID 25279
Ammonium, (3-(dimethylsulfonio)propyl)trimethyl-, diiodide
CID 30929
Ammonium, N,N-diethyl-N,N',N',N'-tetramethyl-N,N'-thiodiethylenedi-, diiodide
CID 45778
Butyl 2-diethylaminoethyl sulfide
CID 85979176
Butylthiocholinjodid
CID 85727713
3-ethylsulfanyl-N,N-bis(3-ethylsulfanylpropyl)propan-1-amine
CID 373738
3-methylsulfanyl-N,N-bis(3-methylsulfanylpropyl)propan-1-amine
CID 373739
N,N-dimethyl-2,4-bis(methylsulfanyl)butan-1-amine
CID 14948466
4-Butyl-1,4-thiazepane
CID 13086750
4-[4-(diethylamino)butylsulfanyl]-N,N-diethylbutan-1-amine
CID 91529085
3-[Iodo(dimethyl)-lambda4-sulfanyl]propyl-trimethylazanium iodide
CID 134994476
(4-(Diethylsulfonio)butyl)triethylammonium diiodide
CID 3026529

Frequently Asked Questions

What is the IUPAC name of 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide?
The IUPAC name of 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide (CID 21150101) is 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide.
What is the SMILES notation for 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide?
The canonical SMILES for 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide is CC[S+](CC)CCCC[N+](C)(C)CC.[I-].[I-].
What is the InChIKey of 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide?
The InChIKey is BCHVJDBNNAXXRZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H29NS.2HI/c1-6-13(4,5)11-9-10-12-14(7-2)8-3;;/h6-12H2,1-5H3;2*1H/q+2;;/p-2.
What are the key properties of 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide?
4-diethylsulfoniobutyl-ethyl-dimethylazanium 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 4-diethylsulfoniobutyl-ethyl-dimethylazanium diiodide is sourced from PubChem (CID 21150101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).