4H-imidazol-1-ium-1-amine

C3H6N3+ — CID 57043281

IUPAC4H-imidazol-1-ium-1-amine
SMILESN[N+]1=CCN=C1
InChIInChI=1S/C3H6N3/c4-6-2-1-5-3-6/h2-3H,1,4H2/q+1
InChIKeyVQYFNCMNSNMSBR-UHFFFAOYSA-N
MW84.10 g/mol
LogP-1.01
Rot. Bonds

About 4H-imidazol-1-ium-1-amine

4H-imidazol-1-ium-1-amine (PubChem CID 57043281) has the molecular formula C3H6N3+ and a molecular weight of 84.10 g/mol. Its IUPAC name is 4H-imidazol-1-ium-1-amine.

Molecular Properties

Compound Name4H-imidazol-1-ium-1-amine
PubChem CID57043281
Molecular FormulaC3H6N3+
Molecular Weight84.10 g/mol
Exact Mass84.06
IUPAC Name4H-imidazol-1-ium-1-amine
SMILESN[N+]1=CCN=C1
InChIInChI=1S/C3H6N3/c4-6-2-1-5-3-6/h2-3H,1,4H2/q+1
InChIKeyVQYFNCMNSNMSBR-UHFFFAOYSA-N
XLogP-1.01
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50084.10
LogP ≤ 5-1.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4H-imidazol-1-ium-1-amine?
The IUPAC name of 4H-imidazol-1-ium-1-amine (CID 57043281) is 4H-imidazol-1-ium-1-amine.
What is the SMILES notation for 4H-imidazol-1-ium-1-amine?
The canonical SMILES for 4H-imidazol-1-ium-1-amine is N[N+]1=CCN=C1.
What is the InChIKey of 4H-imidazol-1-ium-1-amine?
The InChIKey is VQYFNCMNSNMSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N3/c4-6-2-1-5-3-6/h2-3H,1,4H2/q+1.
What are the key properties of 4H-imidazol-1-ium-1-amine?
4H-imidazol-1-ium-1-amine has a molecular weight of 84.10 g/mol, XLogP of -1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-imidazol-1-ium-1-amine is sourced from PubChem (CID 57043281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).