1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride

C9H16Cl2N4 — CID 174881493

IUPAC1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride
SMILESCCn1cc[n+](C)c1.Cl.[Cl-].c1c[nH]cn1
InChIInChI=1S/C6H11N2.C3H4N2.2ClH/c1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;;/h4-6H,3H2,1-2H3;1-3H,(H,4,5);2*1H/q+1;;;/p-1
InChIKeyIECMDJJSUPSSCO-UHFFFAOYSA-M
MW251.16 g/mol
LogP-1.83
Rot. Bonds1

About 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride

1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride (PubChem CID 174881493) has the molecular formula C9H16Cl2N4 and a molecular weight of 251.16 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride
PubChem CID174881493
Molecular FormulaC9H16Cl2N4
Molecular Weight251.16 g/mol
Exact Mass250.08
IUPAC Name1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride
SMILESCCn1cc[n+](C)c1.Cl.[Cl-].c1c[nH]cn1
InChIInChI=1S/C6H11N2.C3H4N2.2ClH/c1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;;/h4-6H,3H2,1-2H3;1-3H,(H,4,5);2*1H/q+1;;;/p-1
InChIKeyIECMDJJSUPSSCO-UHFFFAOYSA-M
XLogP-1.83
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-methylimidazol-3-ium;trihydroiodide
CID 175038579
CID 87529717
CID 87529717
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CID 140574396
1-ethyl-3-methylimidazol-3-ium;pyrimidin-2-amine;chloride
CID 88517074
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
dicyanoboranuide;1-ethyl-3-methylimidazol-3-ium
CID 173491123
sodium;cyanocyanamide;1-ethyl-3-methylimidazol-3-ium;dichloride;hydrochloride
CID 175312024
bis(1-ethyl-3-methylimidazol-3-ium);sulfate
CID 87371593
azane;1-ethyl-3-methylimidazol-3-ium;oxalonitrile
CID 175296554
2-ethyl-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1-ethyl-3-methylimidazol-3-ium;1H-imidazole;trifluoromethanesulfonate;trifluoromethanesulfonic acid
CID 174686332
bis(1H-imidazole);dihydrochloride
CID 173058231
1H-imidazole;tetrahydrochloride
CID 141350371

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride (CID 174881493) is 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride is CCn1cc[n+](C)c1.Cl.[Cl-].c1c[nH]cn1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride?
The InChIKey is IECMDJJSUPSSCO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.C3H4N2.2ClH/c1-3-8-5-4-7(2)6-8;1-2-5-3-4-1;;/h4-6H,3H2,1-2H3;1-3H,(H,4,5);2*1H/q+1;;;/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride?
1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride has a molecular weight of 251.16 g/mol, XLogP of -1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;1H-imidazole;chloride;hydrochloride is sourced from PubChem (CID 174881493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).