2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide

C14H34I2N2S2 — CID 132957393

IUPAC2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide
SMILESCCC[N+](C)(C)CCSSCC[N+](C)(C)CCC.[I-].[I-]
InChIInChI=1S/C14H34N2S2.2HI/c1-7-9-15(3,4)11-13-17-18-14-12-16(5,6)10-8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyQKOYNRGCOGBWRX-UHFFFAOYSA-L
MW548.38 g/mol
LogP-2.65
Rot. Bonds11

About 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide

2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide (PubChem CID 132957393) has the molecular formula C14H34I2N2S2 and a molecular weight of 548.38 g/mol. Its IUPAC name is 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide.

Molecular Properties

Compound Name2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide
PubChem CID132957393
Molecular FormulaC14H34I2N2S2
Molecular Weight548.38 g/mol
Exact Mass548.03
IUPAC Name2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide
SMILESCCC[N+](C)(C)CCSSCC[N+](C)(C)CCC.[I-].[I-]
InChIInChI=1S/C14H34N2S2.2HI/c1-7-9-15(3,4)11-13-17-18-14-12-16(5,6)10-8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyQKOYNRGCOGBWRX-UHFFFAOYSA-L
XLogP-2.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.38
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
CID 101431883
dimethyl(dipropyl)azanium chloride
CID 19774441
8-[dimethyl(propyl)azaniumyl]octyl-dimethyl-propylazanium
CID 175720257
butyl-[2-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
CID 88530452
3-[[5-[dimethyl(propyl)azaniumyl]pentyldisulfanyl]methylamino]propyl-dimethyl-propylazanium
CID 158762007
butyl-dimethyl-propylazanium;ethane
CID 156736047
ethyl-dimethyl-propylazanium hexafluorophosphate
CID 140620148
heptadecyl-dimethyl-propylazanium
CID 156729751
2-[dimethyl(propyl)azaniumyl]ethyl-(2-hydroxyethyl)-dimethylazanium
CID 22833505
trimethyl-[2-(pentadecyldisulfanyl)ethyl]azanium chloride
CID 175714872
dimethyl-(2-methylsulfanylethyl)-octylazanium
CID 14625661
ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethylsulfanyl]ethyl]-dimethylazanium;dihydroiodide
CID 126958954

Frequently Asked Questions

What is the IUPAC name of 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide?
The IUPAC name of 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide (CID 132957393) is 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide.
What is the SMILES notation for 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide?
The canonical SMILES for 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide is CCC[N+](C)(C)CCSSCC[N+](C)(C)CCC.[I-].[I-].
What is the InChIKey of 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide?
The InChIKey is QKOYNRGCOGBWRX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H34N2S2.2HI/c1-7-9-15(3,4)11-13-17-18-14-12-16(5,6)10-8-2;;/h7-14H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide?
2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide has a molecular weight of 548.38 g/mol, XLogP of -2.65, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dimethyl(propyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-propylazanium diiodide is sourced from PubChem (CID 132957393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).