1,1-dimethyl-2-propylimidazol-1-ium

C8H15N2+ — CID 23451454

IUPAC1,1-dimethyl-2-propylimidazol-1-ium
SMILESCCCC1=NC=C[N+]1(C)C
InChIInChI=1S/C8H15N2/c1-4-5-8-9-6-7-10(8,2)3/h6-7H,4-5H2,1-3H3/q+1
InChIKeyMTEYQJZTPHJEHA-UHFFFAOYSA-N
MW139.22 g/mol
LogP1.75
Rot. Bonds2

About 1,1-dimethyl-2-propylimidazol-1-ium

1,1-dimethyl-2-propylimidazol-1-ium (PubChem CID 23451454) has the molecular formula C8H15N2+ and a molecular weight of 139.22 g/mol. Its IUPAC name is 1,1-dimethyl-2-propylimidazol-1-ium.

Molecular Properties

Compound Name1,1-dimethyl-2-propylimidazol-1-ium
PubChem CID23451454
Molecular FormulaC8H15N2+
Molecular Weight139.22 g/mol
Exact Mass139.12
IUPAC Name1,1-dimethyl-2-propylimidazol-1-ium
SMILESCCCC1=NC=C[N+]1(C)C
InChIInChI=1S/C8H15N2/c1-4-5-8-9-6-7-10(8,2)3/h6-7H,4-5H2,1-3H3/q+1
InChIKeyMTEYQJZTPHJEHA-UHFFFAOYSA-N
XLogP1.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-propylimidazol-1-ium?
The IUPAC name of 1,1-dimethyl-2-propylimidazol-1-ium (CID 23451454) is 1,1-dimethyl-2-propylimidazol-1-ium.
What is the SMILES notation for 1,1-dimethyl-2-propylimidazol-1-ium?
The canonical SMILES for 1,1-dimethyl-2-propylimidazol-1-ium is CCCC1=NC=C[N+]1(C)C.
What is the InChIKey of 1,1-dimethyl-2-propylimidazol-1-ium?
The InChIKey is MTEYQJZTPHJEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2/c1-4-5-8-9-6-7-10(8,2)3/h6-7H,4-5H2,1-3H3/q+1.
What are the key properties of 1,1-dimethyl-2-propylimidazol-1-ium?
1,1-dimethyl-2-propylimidazol-1-ium has a molecular weight of 139.22 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-propylimidazol-1-ium is sourced from PubChem (CID 23451454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).