ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide

C12H32I2N2S+2 — CID 126958954

IUPACethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide
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;;
InChIKeyJXCZZGMKVJZBER-UHFFFAOYSA-N
MW490.28 g/mol
LogP3.15
Rot. Bonds8

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

ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide (PubChem CID 126958954) has the molecular formula C12H32I2N2S+2 and a molecular weight of 490.28 g/mol. Its IUPAC name is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide.

Molecular Properties

Compound Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide
PubChem CID126958954
Molecular FormulaC12H32I2N2S+2
Molecular Weight490.28 g/mol
Exact Mass490.04
IUPAC Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide
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;;
InChIKeyJXCZZGMKVJZBER-UHFFFAOYSA-N
XLogP3.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.28
LogP ≤ 53.15
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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide?
The IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide (CID 126958954) is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide.
What is the SMILES notation for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide?
The canonical SMILES for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide 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;dihydroiodide?
The InChIKey is JXCZZGMKVJZBER-UHFFFAOYSA-N. 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;;.
What are the key properties of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide?
ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide has a molecular weight of 490.28 g/mol, XLogP of 3.15, 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;dihydroiodide is sourced from PubChem (CID 126958954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).