5-methyl-4,5-dihydro-1H-imidazol-3-ium

C4H9N2+ — CID 139597160

IUPAC5-methyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCC1C[NH+]=CN1
InChIInChI=1S/C4H8N2/c1-4-2-5-3-6-4/h3-4H,2H2,1H3,(H,5,6)/p+1
InChIKeySTFIZEBRSSCPKA-UHFFFAOYSA-O
MW85.13 g/mol
LogP-1.91
Rot. Bonds

About 5-methyl-4,5-dihydro-1H-imidazol-3-ium

5-methyl-4,5-dihydro-1H-imidazol-3-ium (PubChem CID 139597160) has the molecular formula C4H9N2+ and a molecular weight of 85.13 g/mol. Its IUPAC name is 5-methyl-4,5-dihydro-1H-imidazol-3-ium.

Molecular Properties

Compound Name5-methyl-4,5-dihydro-1H-imidazol-3-ium
PubChem CID139597160
Molecular FormulaC4H9N2+
Molecular Weight85.13 g/mol
Exact Mass85.08
IUPAC Name5-methyl-4,5-dihydro-1H-imidazol-3-ium
SMILESCC1C[NH+]=CN1
InChIInChI=1S/C4H8N2/c1-4-2-5-3-6-4/h3-4H,2H2,1H3,(H,5,6)/p+1
InChIKeySTFIZEBRSSCPKA-UHFFFAOYSA-O
XLogP-1.91
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.13
LogP ≤ 5-1.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4,5-dihydro-1H-imidazol-3-ium?
The IUPAC name of 5-methyl-4,5-dihydro-1H-imidazol-3-ium (CID 139597160) is 5-methyl-4,5-dihydro-1H-imidazol-3-ium.
What is the SMILES notation for 5-methyl-4,5-dihydro-1H-imidazol-3-ium?
The canonical SMILES for 5-methyl-4,5-dihydro-1H-imidazol-3-ium is CC1C[NH+]=CN1.
What is the InChIKey of 5-methyl-4,5-dihydro-1H-imidazol-3-ium?
The InChIKey is STFIZEBRSSCPKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H8N2/c1-4-2-5-3-6-4/h3-4H,2H2,1H3,(H,5,6)/p+1.
What are the key properties of 5-methyl-4,5-dihydro-1H-imidazol-3-ium?
5-methyl-4,5-dihydro-1H-imidazol-3-ium has a molecular weight of 85.13 g/mol, XLogP of -1.91, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4,5-dihydro-1H-imidazol-3-ium is sourced from PubChem (CID 139597160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).