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

C12H30N2S+2 — CID 25280

IUPACethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium
SMILESCC[N+](C)(C)CCSCC[N+](C)(C)CC
InChIInChI=1S/C12H30N2S/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2/h7-12H2,1-6H3/q+2
InChIKeyDNGWFBRFKCEWOW-UHFFFAOYSA-N
MW234.45 g/mol
LogP1.91
Rot. Bonds8

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

ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium (PubChem CID 25280) has the molecular formula C12H30N2S+2 and a molecular weight of 234.45 g/mol. Its IUPAC name is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium
PubChem CID25280
Molecular FormulaC12H30N2S+2
Molecular Weight234.45 g/mol
Exact Mass234.21
IUPAC Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium
SMILESCC[N+](C)(C)CCSCC[N+](C)(C)CC
InChIInChI=1S/C12H30N2S/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2/h7-12H2,1-6H3/q+2
InChIKeyDNGWFBRFKCEWOW-UHFFFAOYSA-N
XLogP1.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.45
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium?
The IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium (CID 25280) is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium.
What is the SMILES notation for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium?
The canonical SMILES for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium is CC[N+](C)(C)CCSCC[N+](C)(C)CC.
What is the InChIKey of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium?
The InChIKey is DNGWFBRFKCEWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N2S/c1-7-13(3,4)9-11-15-12-10-14(5,6)8-2/h7-12H2,1-6H3/q+2.
What are the key properties of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium?
ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium has a molecular weight of 234.45 g/mol, XLogP of 1.91, 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 is sourced from PubChem (CID 25280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).