bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine

C12H19Cl5N6+2 — CID 159363106

IUPACbis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine
SMILESCN1CC(Cl)(Cl)N(Cl)C1(Cl)Cl.C[n+]1cc[nH]c1.C[n+]1cc[nH]c1
InChIInChI=1S/C4H5Cl5N2.2C4H6N2/c1-10-2-3(5,6)11(9)4(10,7)8;2*1-6-3-2-5-4-6/h2H2,1H3;2*2-4H,1H3/p+2
InChIKeyLIUBBFBRFUAUEG-UHFFFAOYSA-P
MW424.59 g/mol
LogP2.29
Rot. Bonds

About bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine

bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine (PubChem CID 159363106) has the molecular formula C12H19Cl5N6+2 and a molecular weight of 424.59 g/mol. Its IUPAC name is bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine.

Molecular Properties

Compound Namebis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine
PubChem CID159363106
Molecular FormulaC12H19Cl5N6+2
Molecular Weight424.59 g/mol
Exact Mass422.01
IUPAC Namebis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine
SMILESCN1CC(Cl)(Cl)N(Cl)C1(Cl)Cl.C[n+]1cc[nH]c1.C[n+]1cc[nH]c1
InChIInChI=1S/C4H5Cl5N2.2C4H6N2/c1-10-2-3(5,6)11(9)4(10,7)8;2*1-6-3-2-5-4-6/h2H2,1H3;2*2-4H,1H3/p+2
InChIKeyLIUBBFBRFUAUEG-UHFFFAOYSA-P
XLogP2.29
TPSA45.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine?
The IUPAC name of bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine (CID 159363106) is bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine.
What is the SMILES notation for bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine?
The canonical SMILES for bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine is CN1CC(Cl)(Cl)N(Cl)C1(Cl)Cl.C[n+]1cc[nH]c1.C[n+]1cc[nH]c1.
What is the InChIKey of bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine?
The InChIKey is LIUBBFBRFUAUEG-UHFFFAOYSA-P. The full InChI is InChI=1S/C4H5Cl5N2.2C4H6N2/c1-10-2-3(5,6)11(9)4(10,7)8;2*1-6-3-2-5-4-6/h2H2,1H3;2*2-4H,1H3/p+2.
What are the key properties of bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine?
bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine has a molecular weight of 424.59 g/mol, XLogP of 2.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-1H-imidazol-3-ium);2,2,3,4,4-pentachloro-1-methylimidazolidine is sourced from PubChem (CID 159363106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).