2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide

C24H54Br2N2S2 — CID 3081181

IUPAC2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide
SMILESCCCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C24H54N2S2.2BrH/c1-7-9-11-13-15-17-19-25(3,4)21-23-27-28-24-22-26(5,6)20-18-16-14-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJYMPUEGSANUEGS-UHFFFAOYSA-L
MW594.65 g/mol
LogP1.25
Rot. Bonds21

About 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide

2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide (PubChem CID 3081181) has the molecular formula C24H54Br2N2S2 and a molecular weight of 594.65 g/mol. Its IUPAC name is 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide.

Molecular Properties

Compound Name2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide
PubChem CID3081181
Molecular FormulaC24H54Br2N2S2
Molecular Weight594.65 g/mol
Exact Mass592.21
IUPAC Name2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide
SMILESCCCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C24H54N2S2.2BrH/c1-7-9-11-13-15-17-19-25(3,4)21-23-27-28-24-22-26(5,6)20-18-16-14-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyJYMPUEGSANUEGS-UHFFFAOYSA-L
XLogP1.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 51.25
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide?
The IUPAC name of 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide (CID 3081181) is 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide.
What is the SMILES notation for 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide?
The canonical SMILES for 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide is CCCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCCC.[Br-].[Br-].
What is the InChIKey of 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide?
The InChIKey is JYMPUEGSANUEGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H54N2S2.2BrH/c1-7-9-11-13-15-17-19-25(3,4)21-23-27-28-24-22-26(5,6)20-18-16-14-12-10-8-2;;/h7-24H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide?
2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide has a molecular weight of 594.65 g/mol, XLogP of 1.25, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dimethyl(octyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-octylazanium dibromide is sourced from PubChem (CID 3081181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).