1-propylideneimidazol-1-ium

C6H9N2+ — CID 150360014

IUPAC1-propylideneimidazol-1-ium
SMILESCC/C=[N+]1\C=CN=C1
InChIInChI=1S/C6H9N2/c1-2-4-8-5-3-7-6-8/h3-6H,2H2,1H3/q+1/b8-4+
InChIKeyGVNDMUGEOOTADO-XBXARRHUSA-N
MW109.15 g/mol
LogP0.99
Rot. Bonds1

About 1-propylideneimidazol-1-ium

1-propylideneimidazol-1-ium (PubChem CID 150360014) has the molecular formula C6H9N2+ and a molecular weight of 109.15 g/mol. Its IUPAC name is 1-propylideneimidazol-1-ium.

Molecular Properties

Compound Name1-propylideneimidazol-1-ium
PubChem CID150360014
Molecular FormulaC6H9N2+
Molecular Weight109.15 g/mol
Exact Mass109.08
IUPAC Name1-propylideneimidazol-1-ium
SMILESCC/C=[N+]1\C=CN=C1
InChIInChI=1S/C6H9N2/c1-2-4-8-5-3-7-6-8/h3-6H,2H2,1H3/q+1/b8-4+
InChIKeyGVNDMUGEOOTADO-XBXARRHUSA-N
XLogP0.99
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-propylideneimidazol-1-ium?
The IUPAC name of 1-propylideneimidazol-1-ium (CID 150360014) is 1-propylideneimidazol-1-ium.
What is the SMILES notation for 1-propylideneimidazol-1-ium?
The canonical SMILES for 1-propylideneimidazol-1-ium is CC/C=[N+]1\C=CN=C1.
What is the InChIKey of 1-propylideneimidazol-1-ium?
The InChIKey is GVNDMUGEOOTADO-XBXARRHUSA-N. The full InChI is InChI=1S/C6H9N2/c1-2-4-8-5-3-7-6-8/h3-6H,2H2,1H3/q+1/b8-4+.
What are the key properties of 1-propylideneimidazol-1-ium?
1-propylideneimidazol-1-ium has a molecular weight of 109.15 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylideneimidazol-1-ium is sourced from PubChem (CID 150360014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).