1-butyl-1,2-dimethylimidazol-1-ium

C9H17N2+ — CID 68720630

IUPAC1-butyl-1,2-dimethylimidazol-1-ium
SMILESCCCC[N+]1(C)C=CN=C1C
InChIInChI=1S/C9H17N2/c1-4-5-7-11(3)8-6-10-9(11)2/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyRHNWTAXRTAKPHS-UHFFFAOYSA-N
MW153.25 g/mol
LogP2.14
Rot. Bonds3

About 1-butyl-1,2-dimethylimidazol-1-ium

1-butyl-1,2-dimethylimidazol-1-ium (PubChem CID 68720630) has the molecular formula C9H17N2+ and a molecular weight of 153.25 g/mol. Its IUPAC name is 1-butyl-1,2-dimethylimidazol-1-ium.

Molecular Properties

Compound Name1-butyl-1,2-dimethylimidazol-1-ium
PubChem CID68720630
Molecular FormulaC9H17N2+
Molecular Weight153.25 g/mol
Exact Mass153.14
IUPAC Name1-butyl-1,2-dimethylimidazol-1-ium
SMILESCCCC[N+]1(C)C=CN=C1C
InChIInChI=1S/C9H17N2/c1-4-5-7-11(3)8-6-10-9(11)2/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyRHNWTAXRTAKPHS-UHFFFAOYSA-N
XLogP2.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 52.14
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-butyl-1,2-dimethylimidazol-1-ium?
The IUPAC name of 1-butyl-1,2-dimethylimidazol-1-ium (CID 68720630) is 1-butyl-1,2-dimethylimidazol-1-ium.
What is the SMILES notation for 1-butyl-1,2-dimethylimidazol-1-ium?
The canonical SMILES for 1-butyl-1,2-dimethylimidazol-1-ium is CCCC[N+]1(C)C=CN=C1C.
What is the InChIKey of 1-butyl-1,2-dimethylimidazol-1-ium?
The InChIKey is RHNWTAXRTAKPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2/c1-4-5-7-11(3)8-6-10-9(11)2/h6,8H,4-5,7H2,1-3H3/q+1.
What are the key properties of 1-butyl-1,2-dimethylimidazol-1-ium?
1-butyl-1,2-dimethylimidazol-1-ium has a molecular weight of 153.25 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethylimidazol-1-ium is sourced from PubChem (CID 68720630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).