1,1,3-trimethyl-2H-imidazol-1-ium chloride

C6H13ClN2 — CID 175553451

IUPAC1,1,3-trimethyl-2H-imidazol-1-ium chloride
SMILESCN1C=C[N+](C)(C)C1.[Cl-]
InChIInChI=1S/C6H13N2.ClH/c1-7-4-5-8(2,3)6-7;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
InChIKeyODJHBCTVOLYJJO-UHFFFAOYSA-M
MW148.64 g/mol
LogP-2.56
Rot. Bonds

About 1,1,3-trimethyl-2H-imidazol-1-ium chloride

1,1,3-trimethyl-2H-imidazol-1-ium chloride (PubChem CID 175553451) has the molecular formula C6H13ClN2 and a molecular weight of 148.64 g/mol. Its IUPAC name is 1,1,3-trimethyl-2H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1,1,3-trimethyl-2H-imidazol-1-ium chloride
PubChem CID175553451
Molecular FormulaC6H13ClN2
Molecular Weight148.64 g/mol
Exact Mass148.08
IUPAC Name1,1,3-trimethyl-2H-imidazol-1-ium chloride
SMILESCN1C=C[N+](C)(C)C1.[Cl-]
InChIInChI=1S/C6H13N2.ClH/c1-7-4-5-8(2,3)6-7;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
InChIKeyODJHBCTVOLYJJO-UHFFFAOYSA-M
XLogP-2.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.64
LogP ≤ 5-2.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethyl-2H-imidazol-1-ium chloride?
The IUPAC name of 1,1,3-trimethyl-2H-imidazol-1-ium chloride (CID 175553451) is 1,1,3-trimethyl-2H-imidazol-1-ium chloride.
What is the SMILES notation for 1,1,3-trimethyl-2H-imidazol-1-ium chloride?
The canonical SMILES for 1,1,3-trimethyl-2H-imidazol-1-ium chloride is CN1C=C[N+](C)(C)C1.[Cl-].
What is the InChIKey of 1,1,3-trimethyl-2H-imidazol-1-ium chloride?
The InChIKey is ODJHBCTVOLYJJO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13N2.ClH/c1-7-4-5-8(2,3)6-7;/h4-5H,6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1,3-trimethyl-2H-imidazol-1-ium chloride?
1,1,3-trimethyl-2H-imidazol-1-ium chloride has a molecular weight of 148.64 g/mol, XLogP of -2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethyl-2H-imidazol-1-ium chloride is sourced from PubChem (CID 175553451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).