3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium

C15H17N2+ — CID 163508611

IUPAC3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium
SMILESCCc1n2ccc3c(C)cccc3c2c[n+]1C
InChIInChI=1S/C15H17N2/c1-4-15-16(3)10-14-13-7-5-6-11(2)12(13)8-9-17(14)15/h5-10H,4H2,1-3H3/q+1
InChIKeyDSPGUCSDGDQTSR-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.79
Rot. Bonds1

About 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium

3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium (PubChem CID 163508611) has the molecular formula C15H17N2+ and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium.

Molecular Properties

Compound Name3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium
PubChem CID163508611
Molecular FormulaC15H17N2+
Molecular Weight225.31 g/mol
Exact Mass225.14
IUPAC Name3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium
SMILESCCc1n2ccc3c(C)cccc3c2c[n+]1C
InChIInChI=1S/C15H17N2/c1-4-15-16(3)10-14-13-7-5-6-11(2)12(13)8-9-17(14)15/h5-10H,4H2,1-3H3/q+1
InChIKeyDSPGUCSDGDQTSR-UHFFFAOYSA-N
XLogP2.79
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.79
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 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium?
The IUPAC name of 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium (CID 163508611) is 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium.
What is the SMILES notation for 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium?
The canonical SMILES for 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium is CCc1n2ccc3c(C)cccc3c2c[n+]1C.
What is the InChIKey of 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium?
The InChIKey is DSPGUCSDGDQTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2/c1-4-15-16(3)10-14-13-7-5-6-11(2)12(13)8-9-17(14)15/h5-10H,4H2,1-3H3/q+1.
What are the key properties of 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium?
3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium has a molecular weight of 225.31 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,7-dimethylimidazo[5,1-a]isoquinolin-2-ium is sourced from PubChem (CID 163508611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).