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

C16H36Br2N2O — CID 3048202

IUPACtriethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOCC[N+]1(CC)CCCC1.[Br-].[Br-]
InChIInChI=1S/C16H36N2O.2BrH/c1-5-17(6-2,7-3)13-15-19-16-14-18(8-4)11-9-10-12-18;;/h5-16H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyUIMBFBNFXCWIGG-UHFFFAOYSA-L
MW432.29 g/mol
LogP-3.48
Rot. Bonds10

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

triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide (PubChem CID 3048202) has the molecular formula C16H36Br2N2O and a molecular weight of 432.29 g/mol. Its IUPAC name is triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide.

Molecular Properties

Compound Nametriethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide
PubChem CID3048202
Molecular FormulaC16H36Br2N2O
Molecular Weight432.29 g/mol
Exact Mass430.12
IUPAC Nametriethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide
SMILESCC[N+](CC)(CC)CCOCC[N+]1(CC)CCCC1.[Br-].[Br-]
InChIInChI=1S/C16H36N2O.2BrH/c1-5-17(6-2,7-3)13-15-19-16-14-18(8-4)11-9-10-12-18;;/h5-16H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyUIMBFBNFXCWIGG-UHFFFAOYSA-L
XLogP-3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 5-3.48
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-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
The IUPAC name of triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide (CID 3048202) is triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide.
What is the SMILES notation for triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
The canonical SMILES for triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide is CC[N+](CC)(CC)CCOCC[N+]1(CC)CCCC1.[Br-].[Br-].
What is the InChIKey of triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
The InChIKey is UIMBFBNFXCWIGG-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H36N2O.2BrH/c1-5-17(6-2,7-3)13-15-19-16-14-18(8-4)11-9-10-12-18;;/h5-16H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide?
triethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide has a molecular weight of 432.29 g/mol, XLogP of -3.48, 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-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium dibromide is sourced from PubChem (CID 3048202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).