1-methanidyl-1H-imidazol-1-ium

C4H6N2 — CID 21353568

IUPAC1-methanidyl-1H-imidazol-1-ium
SMILES[CH2-][NH+]1C=CN=C1
InChIInChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4,6H,1H2
InChIKeyZDPLYWSZGRDAGU-UHFFFAOYSA-N
MW82.11 g/mol
LogP-0.82
Rot. Bonds

About 1-methanidyl-1H-imidazol-1-ium

1-methanidyl-1H-imidazol-1-ium (PubChem CID 21353568) has the molecular formula C4H6N2 and a molecular weight of 82.11 g/mol. Its IUPAC name is 1-methanidyl-1H-imidazol-1-ium.

Molecular Properties

Compound Name1-methanidyl-1H-imidazol-1-ium
PubChem CID21353568
Molecular FormulaC4H6N2
Molecular Weight82.11 g/mol
Exact Mass82.05
IUPAC Name1-methanidyl-1H-imidazol-1-ium
SMILES[CH2-][NH+]1C=CN=C1
InChIInChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4,6H,1H2
InChIKeyZDPLYWSZGRDAGU-UHFFFAOYSA-N
XLogP-0.82
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50082.11
LogP ≤ 5-0.82
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-1H-imidazol-1-ium?
The IUPAC name of 1-methanidyl-1H-imidazol-1-ium (CID 21353568) is 1-methanidyl-1H-imidazol-1-ium.
What is the SMILES notation for 1-methanidyl-1H-imidazol-1-ium?
The canonical SMILES for 1-methanidyl-1H-imidazol-1-ium is [CH2-][NH+]1C=CN=C1.
What is the InChIKey of 1-methanidyl-1H-imidazol-1-ium?
The InChIKey is ZDPLYWSZGRDAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4,6H,1H2.
What are the key properties of 1-methanidyl-1H-imidazol-1-ium?
1-methanidyl-1H-imidazol-1-ium has a molecular weight of 82.11 g/mol, XLogP of -0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-1H-imidazol-1-ium is sourced from PubChem (CID 21353568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).