ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide

C12H30I2N2S — CID 25279

IUPACethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCSCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C12H30N2S.2HI/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJXCZZGMKVJZBER-UHFFFAOYSA-L
MW488.26 g/mol
LogP-4.08
Rot. Bonds8

About ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide

ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide (PubChem CID 25279) has the molecular formula C12H30I2N2S and a molecular weight of 488.26 g/mol. Its IUPAC name is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide.

Molecular Properties

Compound Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide
PubChem CID25279
Molecular FormulaC12H30I2N2S
Molecular Weight488.26 g/mol
Exact Mass488.02
IUPAC Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide
SMILESCC[N+](C)(C)CCSCC[N+](C)(C)CC.[I-].[I-]
InChIInChI=1S/C12H30N2S.2HI/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJXCZZGMKVJZBER-UHFFFAOYSA-L
XLogP-4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 5-4.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide?
The IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide (CID 25279) is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide.
What is the SMILES notation for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide?
The canonical SMILES for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide is CC[N+](C)(C)CCSCC[N+](C)(C)CC.[I-].[I-].
What is the InChIKey of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide?
The InChIKey is JXCZZGMKVJZBER-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H30N2S.2HI/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2;;/h7-12H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide?
ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide has a molecular weight of 488.26 g/mol, XLogP of -4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium diiodide is sourced from PubChem (CID 25279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).