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

C14H32Br2N2O — CID 3048198

IUPACethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide
SMILESCC[N+](C)(C)CCOCC[N+]1(CC)CCCC1.[Br-].[Br-]
InChIInChI=1S/C14H32N2O.2BrH/c1-5-15(3,4)11-13-17-14-12-16(6-2)9-7-8-10-16;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyIFKBZHDNEPYYJT-UHFFFAOYSA-L
MW404.23 g/mol
LogP-4.26
Rot. Bonds8

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

ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide (PubChem CID 3048198) has the molecular formula C14H32Br2N2O and a molecular weight of 404.23 g/mol. Its IUPAC name is ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Nameethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide
PubChem CID3048198
Molecular FormulaC14H32Br2N2O
Molecular Weight404.23 g/mol
Exact Mass402.09
IUPAC Nameethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide
SMILESCC[N+](C)(C)CCOCC[N+]1(CC)CCCC1.[Br-].[Br-]
InChIInChI=1S/C14H32N2O.2BrH/c1-5-15(3,4)11-13-17-14-12-16(6-2)9-7-8-10-16;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyIFKBZHDNEPYYJT-UHFFFAOYSA-L
XLogP-4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.23
LogP ≤ 5-4.26
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 ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide?
The IUPAC name of ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide (CID 3048198) is ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide?
The canonical SMILES for ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide is CC[N+](C)(C)CCOCC[N+]1(CC)CCCC1.[Br-].[Br-].
What is the InChIKey of ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide?
The InChIKey is IFKBZHDNEPYYJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H32N2O.2BrH/c1-5-15(3,4)11-13-17-14-12-16(6-2)9-7-8-10-16;;/h5-14H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide?
ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide has a molecular weight of 404.23 g/mol, XLogP of -4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[2-(1-ethylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 3048198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).