bis(3-ethyl-1H-imidazol-3-ium) dibromide

C10H18Br2N4 — CID 142725589

IUPACbis(3-ethyl-1H-imidazol-3-ium) dibromide
SMILESCC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.[Br-].[Br-]
InChIInChI=1S/2C5H8N2.2BrH/c2*1-2-7-4-3-6-5-7;;/h2*3-5H,2H2,1H3;2*1H
InChIKeyJPOULDFDHCXCNN-UHFFFAOYSA-N
MW354.09 g/mol
LogP-5.35
Rot. Bonds2

About bis(3-ethyl-1H-imidazol-3-ium) dibromide

bis(3-ethyl-1H-imidazol-3-ium) dibromide (PubChem CID 142725589) has the molecular formula C10H18Br2N4 and a molecular weight of 354.09 g/mol. Its IUPAC name is bis(3-ethyl-1H-imidazol-3-ium) dibromide.

Molecular Properties

Compound Namebis(3-ethyl-1H-imidazol-3-ium) dibromide
PubChem CID142725589
Molecular FormulaC10H18Br2N4
Molecular Weight354.09 g/mol
Exact Mass351.99
IUPAC Namebis(3-ethyl-1H-imidazol-3-ium) dibromide
SMILESCC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.[Br-].[Br-]
InChIInChI=1S/2C5H8N2.2BrH/c2*1-2-7-4-3-6-5-7;;/h2*3-5H,2H2,1H3;2*1H
InChIKeyJPOULDFDHCXCNN-UHFFFAOYSA-N
XLogP-5.35
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.09
LogP ≤ 5-5.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-1H-imidazol-3-ium) dibromide?
The IUPAC name of bis(3-ethyl-1H-imidazol-3-ium) dibromide (CID 142725589) is bis(3-ethyl-1H-imidazol-3-ium) dibromide.
What is the SMILES notation for bis(3-ethyl-1H-imidazol-3-ium) dibromide?
The canonical SMILES for bis(3-ethyl-1H-imidazol-3-ium) dibromide is CC[n+]1cc[nH]c1.CC[n+]1cc[nH]c1.[Br-].[Br-].
What is the InChIKey of bis(3-ethyl-1H-imidazol-3-ium) dibromide?
The InChIKey is JPOULDFDHCXCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H8N2.2BrH/c2*1-2-7-4-3-6-5-7;;/h2*3-5H,2H2,1H3;2*1H.
What are the key properties of bis(3-ethyl-1H-imidazol-3-ium) dibromide?
bis(3-ethyl-1H-imidazol-3-ium) dibromide has a molecular weight of 354.09 g/mol, XLogP of -5.35, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-1H-imidazol-3-ium) dibromide is sourced from PubChem (CID 142725589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).