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

C30H58Br2N4 — CID 155884635

IUPACbis(3-dodecyl-1H-imidazol-3-ium) dibromide
SMILESCCCCCCCCCCCC[n+]1cc[nH]c1.CCCCCCCCCCCC[n+]1cc[nH]c1.[Br-].[Br-]
InChIInChI=1S/2C15H28N2.2BrH/c2*1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;;/h2*12,14-15H,2-11,13H2,1H3;2*1H
InChIKeyLATCGZGXSDQFSL-UHFFFAOYSA-N
MW634.63 g/mol
LogP2.45
Rot. Bonds22

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

bis(3-dodecyl-1H-imidazol-3-ium) dibromide (PubChem CID 155884635) has the molecular formula C30H58Br2N4 and a molecular weight of 634.63 g/mol. Its IUPAC name is bis(3-dodecyl-1H-imidazol-3-ium) dibromide.

Molecular Properties

Compound Namebis(3-dodecyl-1H-imidazol-3-ium) dibromide
PubChem CID155884635
Molecular FormulaC30H58Br2N4
Molecular Weight634.63 g/mol
Exact Mass632.30
IUPAC Namebis(3-dodecyl-1H-imidazol-3-ium) dibromide
SMILESCCCCCCCCCCCC[n+]1cc[nH]c1.CCCCCCCCCCCC[n+]1cc[nH]c1.[Br-].[Br-]
InChIInChI=1S/2C15H28N2.2BrH/c2*1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;;/h2*12,14-15H,2-11,13H2,1H3;2*1H
InChIKeyLATCGZGXSDQFSL-UHFFFAOYSA-N
XLogP2.45
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.63
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-dodecyl-1H-imidazol-3-ium) dibromide?
The IUPAC name of bis(3-dodecyl-1H-imidazol-3-ium) dibromide (CID 155884635) is bis(3-dodecyl-1H-imidazol-3-ium) dibromide.
What is the SMILES notation for bis(3-dodecyl-1H-imidazol-3-ium) dibromide?
The canonical SMILES for bis(3-dodecyl-1H-imidazol-3-ium) dibromide is CCCCCCCCCCCC[n+]1cc[nH]c1.CCCCCCCCCCCC[n+]1cc[nH]c1.[Br-].[Br-].
What is the InChIKey of bis(3-dodecyl-1H-imidazol-3-ium) dibromide?
The InChIKey is LATCGZGXSDQFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H28N2.2BrH/c2*1-2-3-4-5-6-7-8-9-10-11-13-17-14-12-16-15-17;;/h2*12,14-15H,2-11,13H2,1H3;2*1H.
What are the key properties of bis(3-dodecyl-1H-imidazol-3-ium) dibromide?
bis(3-dodecyl-1H-imidazol-3-ium) dibromide has a molecular weight of 634.63 g/mol, XLogP of 2.45, 22 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-dodecyl-1H-imidazol-3-ium) dibromide is sourced from PubChem (CID 155884635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).