4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium

C9H15Cl2N2O2+ — CID 89412812

IUPAC4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium
SMILESCOCCn1c[n+](CCOC)c(Cl)c1Cl
InChIInChI=1S/C9H15Cl2N2O2/c1-14-5-3-12-7-13(4-6-15-2)9(11)8(12)10/h7H,3-6H2,1-2H3/q+1
InChIKeyKOUQQJMFYKKUEZ-UHFFFAOYSA-N
MW254.14 g/mol
LogP1.38
Rot. Bonds6

About 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium

4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium (PubChem CID 89412812) has the molecular formula C9H15Cl2N2O2+ and a molecular weight of 254.14 g/mol. Its IUPAC name is 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium.

Molecular Properties

Compound Name4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium
PubChem CID89412812
Molecular FormulaC9H15Cl2N2O2+
Molecular Weight254.14 g/mol
Exact Mass253.05
IUPAC Name4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium
SMILESCOCCn1c[n+](CCOC)c(Cl)c1Cl
InChIInChI=1S/C9H15Cl2N2O2/c1-14-5-3-12-7-13(4-6-15-2)9(11)8(12)10/h7H,3-6H2,1-2H3/q+1
InChIKeyKOUQQJMFYKKUEZ-UHFFFAOYSA-N
XLogP1.38
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.14
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium?
The IUPAC name of 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium (CID 89412812) is 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium.
What is the SMILES notation for 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium?
The canonical SMILES for 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium is COCCn1c[n+](CCOC)c(Cl)c1Cl.
What is the InChIKey of 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium?
The InChIKey is KOUQQJMFYKKUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2N2O2/c1-14-5-3-12-7-13(4-6-15-2)9(11)8(12)10/h7H,3-6H2,1-2H3/q+1.
What are the key properties of 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium?
4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium has a molecular weight of 254.14 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-1,3-bis(2-methoxyethyl)imidazol-1-ium is sourced from PubChem (CID 89412812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).