1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride

C9H17ClN2 — CID 139176860

IUPAC1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride
SMILESCCn1c(C)c(C)[n+](C)c1C.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-6-11-8(3)7(2)10(5)9(11)4;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyVZWRXXAZPNFVPK-UHFFFAOYSA-M
MW188.70 g/mol
LogP-1.74
Rot. Bonds1

About 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride

1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride (PubChem CID 139176860) has the molecular formula C9H17ClN2 and a molecular weight of 188.70 g/mol. Its IUPAC name is 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride
PubChem CID139176860
Molecular FormulaC9H17ClN2
Molecular Weight188.70 g/mol
Exact Mass188.11
IUPAC Name1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride
SMILESCCn1c(C)c(C)[n+](C)c1C.[Cl-]
InChIInChI=1S/C9H17N2.ClH/c1-6-11-8(3)7(2)10(5)9(11)4;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyVZWRXXAZPNFVPK-UHFFFAOYSA-M
XLogP-1.74
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.70
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride?
The IUPAC name of 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride (CID 139176860) is 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride.
What is the SMILES notation for 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride?
The canonical SMILES for 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride is CCn1c(C)c(C)[n+](C)c1C.[Cl-].
What is the InChIKey of 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride?
The InChIKey is VZWRXXAZPNFVPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.ClH/c1-6-11-8(3)7(2)10(5)9(11)4;/h6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride?
1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride has a molecular weight of 188.70 g/mol, XLogP of -1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,3,4,5-tetramethylimidazol-3-ium chloride is sourced from PubChem (CID 139176860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).