1-methyl-1H-imidazol-1-ium

C4H7N2+ — CID 59438645

IUPAC1-methyl-1H-imidazol-1-ium
SMILESC[NH+]1C=CN=C1
InChIInChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1
InChIKeyMCTWTZJPVLRJOU-UHFFFAOYSA-O
MW83.11 g/mol
LogP-0.99
Rot. Bonds

About 1-methyl-1H-imidazol-1-ium

1-methyl-1H-imidazol-1-ium (PubChem CID 59438645) has the molecular formula C4H7N2+ and a molecular weight of 83.11 g/mol. Its IUPAC name is 1-methyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-methyl-1H-imidazol-1-ium
PubChem CID59438645
Molecular FormulaC4H7N2+
Molecular Weight83.11 g/mol
Exact Mass83.06
IUPAC Name1-methyl-1H-imidazol-1-ium
SMILESC[NH+]1C=CN=C1
InChIInChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1
InChIKeyMCTWTZJPVLRJOU-UHFFFAOYSA-O
XLogP-0.99
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.11
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1H-imidazol-1-ium?
The IUPAC name of 1-methyl-1H-imidazol-1-ium (CID 59438645) is 1-methyl-1H-imidazol-1-ium.
What is the SMILES notation for 1-methyl-1H-imidazol-1-ium?
The canonical SMILES for 1-methyl-1H-imidazol-1-ium is C[NH+]1C=CN=C1.
What is the InChIKey of 1-methyl-1H-imidazol-1-ium?
The InChIKey is MCTWTZJPVLRJOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3/p+1.
What are the key properties of 1-methyl-1H-imidazol-1-ium?
1-methyl-1H-imidazol-1-ium has a molecular weight of 83.11 g/mol, XLogP of -0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1H-imidazol-1-ium is sourced from PubChem (CID 59438645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).