1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium

C8H16N2+2 — CID 58766109

IUPAC1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium
SMILESCCC[N+]1=CC=[N+](C)C1C
InChIInChI=1S/C8H16N2/c1-4-5-10-7-6-9(3)8(10)2/h6-8H,4-5H2,1-3H3/q+2
InChIKeyZCHQTWQSVCMOFJ-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.55
Rot. Bonds2

About 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium

1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium (PubChem CID 58766109) has the molecular formula C8H16N2+2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium.

Molecular Properties

Compound Name1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium
PubChem CID58766109
Molecular FormulaC8H16N2+2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium
SMILESCCC[N+]1=CC=[N+](C)C1C
InChIInChI=1S/C8H16N2/c1-4-5-10-7-6-9(3)8(10)2/h6-8H,4-5H2,1-3H3/q+2
InChIKeyZCHQTWQSVCMOFJ-UHFFFAOYSA-N
XLogP0.55
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium?
The IUPAC name of 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium (CID 58766109) is 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium.
What is the SMILES notation for 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium?
The canonical SMILES for 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium is CCC[N+]1=CC=[N+](C)C1C.
What is the InChIKey of 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium?
The InChIKey is ZCHQTWQSVCMOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-4-5-10-7-6-9(3)8(10)2/h6-8H,4-5H2,1-3H3/q+2.
What are the key properties of 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium?
1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium has a molecular weight of 140.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-propyl-2H-imidazole-1,3-diium is sourced from PubChem (CID 58766109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).