5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium

C17H21N2+ — CID 91338206

IUPAC5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium
SMILESC=CC1(C)n2cc[n+](C)c2-c2ccccc2C1(C)C
InChIInChI=1S/C17H21N2/c1-6-17(4)16(2,3)14-10-8-7-9-13(14)15-18(5)11-12-19(15)17/h6-12H,1H2,2-5H3/q+1
InChIKeyMOCIAAFGQBIOBD-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.17
Rot. Bonds1

About 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium

5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium (PubChem CID 91338206) has the molecular formula C17H21N2+ and a molecular weight of 253.37 g/mol. Its IUPAC name is 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium.

Molecular Properties

Compound Name5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium
PubChem CID91338206
Molecular FormulaC17H21N2+
Molecular Weight253.37 g/mol
Exact Mass253.17
IUPAC Name5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium
SMILESC=CC1(C)n2cc[n+](C)c2-c2ccccc2C1(C)C
InChIInChI=1S/C17H21N2/c1-6-17(4)16(2,3)14-10-8-7-9-13(14)15-18(5)11-12-19(15)17/h6-12H,1H2,2-5H3/q+1
InChIKeyMOCIAAFGQBIOBD-UHFFFAOYSA-N
XLogP3.17
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium?
The IUPAC name of 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium (CID 91338206) is 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium.
What is the SMILES notation for 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium?
The canonical SMILES for 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium is C=CC1(C)n2cc[n+](C)c2-c2ccccc2C1(C)C.
What is the InChIKey of 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium?
The InChIKey is MOCIAAFGQBIOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2/c1-6-17(4)16(2,3)14-10-8-7-9-13(14)15-18(5)11-12-19(15)17/h6-12H,1H2,2-5H3/q+1.
What are the key properties of 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium?
5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium has a molecular weight of 253.37 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-1,5,6,6-tetramethylimidazo[2,1-a]isoquinolin-1-ium is sourced from PubChem (CID 91338206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).