hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide

C20H46Br2N2O — CID 175685173

IUPAChexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide
SMILESCCCCCC[N+](C)(C)CCOCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C20H46N2O.2BrH/c1-7-9-11-13-15-21(3,4)17-19-23-20-18-22(5,6)16-14-12-10-8-2;;/h7-20H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIMHZMIYNZYBQBA-UHFFFAOYSA-L
MW490.41 g/mol
LogP-1.68
Rot. Bonds16

About hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide

hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide (PubChem CID 175685173) has the molecular formula C20H46Br2N2O and a molecular weight of 490.41 g/mol. Its IUPAC name is hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namehexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide
PubChem CID175685173
Molecular FormulaC20H46Br2N2O
Molecular Weight490.41 g/mol
Exact Mass488.20
IUPAC Namehexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide
SMILESCCCCCC[N+](C)(C)CCOCC[N+](C)(C)CCCCCC.[Br-].[Br-]
InChIInChI=1S/C20H46N2O.2BrH/c1-7-9-11-13-15-21(3,4)17-19-23-20-18-22(5,6)16-14-12-10-8-2;;/h7-20H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyIMHZMIYNZYBQBA-UHFFFAOYSA-L
XLogP-1.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 5-1.68
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 hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide?
The IUPAC name of hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide (CID 175685173) is hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide?
The canonical SMILES for hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide is CCCCCC[N+](C)(C)CCOCC[N+](C)(C)CCCCCC.[Br-].[Br-].
What is the InChIKey of hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide?
The InChIKey is IMHZMIYNZYBQBA-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H46N2O.2BrH/c1-7-9-11-13-15-21(3,4)17-19-23-20-18-22(5,6)16-14-12-10-8-2;;/h7-20H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide?
hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide has a molecular weight of 490.41 g/mol, XLogP of -1.68, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-[2-[2-[hexyl(dimethyl)azaniumyl]ethoxy]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 175685173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).