1-methanidyl-4-methyl-1H-imidazol-1-ium

C5H8N2 — CID 21353566

IUPAC1-methanidyl-4-methyl-1H-imidazol-1-ium
SMILES[CH2-][NH+]1C=NC(C)=C1
InChIInChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4,7H,2H2,1H3
InChIKeyYDSDOWWNCRQHBX-UHFFFAOYSA-N
MW96.13 g/mol
LogP-0.43
Rot. Bonds

About 1-methanidyl-4-methyl-1H-imidazol-1-ium

1-methanidyl-4-methyl-1H-imidazol-1-ium (PubChem CID 21353566) has the molecular formula C5H8N2 and a molecular weight of 96.13 g/mol. Its IUPAC name is 1-methanidyl-4-methyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-methyl-1H-imidazol-1-ium
PubChem CID21353566
Molecular FormulaC5H8N2
Molecular Weight96.13 g/mol
Exact Mass96.07
IUPAC Name1-methanidyl-4-methyl-1H-imidazol-1-ium
SMILES[CH2-][NH+]1C=NC(C)=C1
InChIInChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4,7H,2H2,1H3
InChIKeyYDSDOWWNCRQHBX-UHFFFAOYSA-N
XLogP-0.43
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.13
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-methyl-1H-imidazol-1-ium?
The IUPAC name of 1-methanidyl-4-methyl-1H-imidazol-1-ium (CID 21353566) is 1-methanidyl-4-methyl-1H-imidazol-1-ium.
What is the SMILES notation for 1-methanidyl-4-methyl-1H-imidazol-1-ium?
The canonical SMILES for 1-methanidyl-4-methyl-1H-imidazol-1-ium is [CH2-][NH+]1C=NC(C)=C1.
What is the InChIKey of 1-methanidyl-4-methyl-1H-imidazol-1-ium?
The InChIKey is YDSDOWWNCRQHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2/c1-5-3-7(2)4-6-5/h3-4,7H,2H2,1H3.
What are the key properties of 1-methanidyl-4-methyl-1H-imidazol-1-ium?
1-methanidyl-4-methyl-1H-imidazol-1-ium has a molecular weight of 96.13 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-methyl-1H-imidazol-1-ium is sourced from PubChem (CID 21353566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).