1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium

C27H25FN+ — CID 158838637

About 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium

1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (PubChem CID 158838637) has the molecular formula C27H25FN+ and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
• PubChem CID: 158838637
• Molecular Formula: C27H25FN+
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.20
• IUPAC Name: 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium
• SMILES: Cc1cc(F)c(-c2ccccc2)cc1-c1c2cc3c(cc2cc(C)[n+]1C)CCC3
• InChI: InChI=1S/C27H25FN/c1-17-12-26(28)24(19-8-5-4-6-9-19)16-23(17)27-25-15-21-11-7-10-20(21)14-22(25)13-18(2)29(27)3/h4-6,8-9,12-16H,7,10-11H2,1-3H3/q+1
• InChIKey: DYWLNGNGBCDSFP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 3.88 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.50
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?

The IUPAC name of 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium (CID 158838637) is 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium.

What is the SMILES notation for 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?

The canonical SMILES for 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is Cc1cc(F)c(-c2ccccc2)cc1-c1c2cc3c(cc2cc(C)[n+]1C)CCC3.

What is the InChIKey of 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?

The InChIKey is DYWLNGNGBCDSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN/c1-17-12-26(28)24(19-8-5-4-6-9-19)16-23(17)27-25-15-21-11-7-10-20(21)14-22(25)13-18(2)29(27)3/h4-6,8-9,12-16H,7,10-11H2,1-3H3/q+1.

What are the key properties of 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium?

1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium has a molecular weight of 382.50 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoro-2-methyl-5-phenylphenyl)-2,3-dimethyl-7,8-dihydro-6H-cyclopenta[g]isoquinolin-2-ium is sourced from PubChem (CID 158838637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).