1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride

C4H9ClN2 — CID 70583797

IUPAC1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESC[NH+]1C=NCC1.[Cl-]
InChIInChI=1S/C4H8N2.ClH/c1-6-3-2-5-4-6;/h4H,2-3H2,1H3;1H
InChIKeyKTVVBUZEEYTRHU-UHFFFAOYSA-N
MW120.58 g/mol
LogP-4.45
Rot. Bonds

About 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride

1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride (PubChem CID 70583797) has the molecular formula C4H9ClN2 and a molecular weight of 120.58 g/mol. Its IUPAC name is 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride
PubChem CID70583797
Molecular FormulaC4H9ClN2
Molecular Weight120.58 g/mol
Exact Mass120.05
IUPAC Name1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride
SMILESC[NH+]1C=NCC1.[Cl-]
InChIInChI=1S/C4H8N2.ClH/c1-6-3-2-5-4-6;/h4H,2-3H2,1H3;1H
InChIKeyKTVVBUZEEYTRHU-UHFFFAOYSA-N
XLogP-4.45
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.58
LogP ≤ 5-4.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride?
The IUPAC name of 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride (CID 70583797) is 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride is C[NH+]1C=NCC1.[Cl-].
What is the InChIKey of 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride?
The InChIKey is KTVVBUZEEYTRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2.ClH/c1-6-3-2-5-4-6;/h4H,2-3H2,1H3;1H.
What are the key properties of 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride?
1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride has a molecular weight of 120.58 g/mol, XLogP of -4.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-dihydro-1H-imidazol-1-ium chloride is sourced from PubChem (CID 70583797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).