bis(1-ethylpyridin-1-ium);bromide;chloride

C14H20BrClN2 — CID 70621329

IUPACbis(1-ethylpyridin-1-ium);bromide;chloride
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.[Br-].[Cl-]
InChIInChI=1S/2C7H10N.BrH.ClH/c2*1-2-8-6-4-3-5-7-8;;/h2*3-7H,2H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyLBBUFCWZNSMEOV-UHFFFAOYSA-L
MW331.69 g/mol
LogP-4.00
Rot. Bonds2

About bis(1-ethylpyridin-1-ium);bromide;chloride

bis(1-ethylpyridin-1-ium);bromide;chloride (PubChem CID 70621329) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is bis(1-ethylpyridin-1-ium);bromide;chloride.

Molecular Properties

Compound Namebis(1-ethylpyridin-1-ium);bromide;chloride
PubChem CID70621329
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Namebis(1-ethylpyridin-1-ium);bromide;chloride
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.[Br-].[Cl-]
InChIInChI=1S/2C7H10N.BrH.ClH/c2*1-2-8-6-4-3-5-7-8;;/h2*3-7H,2H2,1H3;2*1H/q2*+1;;/p-2
InChIKeyLBBUFCWZNSMEOV-UHFFFAOYSA-L
XLogP-4.00
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 5-4.00
H-Bond Donors ≤ 50
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(1-ethylpyridin-1-ium);bromide;chloride?
The IUPAC name of bis(1-ethylpyridin-1-ium);bromide;chloride (CID 70621329) is bis(1-ethylpyridin-1-ium);bromide;chloride.
What is the SMILES notation for bis(1-ethylpyridin-1-ium);bromide;chloride?
The canonical SMILES for bis(1-ethylpyridin-1-ium);bromide;chloride is CC[n+]1ccccc1.CC[n+]1ccccc1.[Br-].[Cl-].
What is the InChIKey of bis(1-ethylpyridin-1-ium);bromide;chloride?
The InChIKey is LBBUFCWZNSMEOV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H10N.BrH.ClH/c2*1-2-8-6-4-3-5-7-8;;/h2*3-7H,2H2,1H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(1-ethylpyridin-1-ium);bromide;chloride?
bis(1-ethylpyridin-1-ium);bromide;chloride has a molecular weight of 331.69 g/mol, XLogP of -4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-ethylpyridin-1-ium);bromide;chloride is sourced from PubChem (CID 70621329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).