triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide

C17H38Br2N2O — CID 3048293

IUPACtriethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOCC[N+]1(CC)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C17H38N2O.2BrH/c1-5-18(6-2,7-3)14-16-20-17-15-19(8-4)12-10-9-11-13-19;;/h5-17H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXJUDHWMLJZETPI-UHFFFAOYSA-L
MW446.31 g/mol
LogP-3.09
Rot. Bonds10

About triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide

triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide (PubChem CID 3048293) has the molecular formula C17H38Br2N2O and a molecular weight of 446.31 g/mol. Its IUPAC name is triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide.

Molecular Properties

Compound Nametriethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide
PubChem CID3048293
Molecular FormulaC17H38Br2N2O
Molecular Weight446.31 g/mol
Exact Mass444.14
IUPAC Nametriethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOCC[N+]1(CC)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C17H38N2O.2BrH/c1-5-18(6-2,7-3)14-16-20-17-15-19(8-4)12-10-9-11-13-19;;/h5-17H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyXJUDHWMLJZETPI-UHFFFAOYSA-L
XLogP-3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 5-3.09
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 triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
The IUPAC name of triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide (CID 3048293) is triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide.
What is the SMILES notation for triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
The canonical SMILES for triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide is CC[N+](CC)(CC)CCOCC[N+]1(CC)CCCCC1.[Br-].[Br-].
What is the InChIKey of triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
The InChIKey is XJUDHWMLJZETPI-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H38N2O.2BrH/c1-5-18(6-2,7-3)14-16-20-17-15-19(8-4)12-10-9-11-13-19;;/h5-17H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide has a molecular weight of 446.31 g/mol, XLogP of -3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[2-(1-ethylpiperidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide is sourced from PubChem (CID 3048293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).