1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium

C32H36N+ — CID 123815382

About 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium

1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium (PubChem CID 123815382) has the molecular formula C32H36N+ and a molecular weight of 434.65 g/mol. Its IUPAC name is 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium
• PubChem CID: 123815382
• Molecular Formula: C32H36N+
• Molecular Weight: 434.65 g/mol
• Exact Mass: 434.28
• IUPAC Name: 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium
• SMILES: CC[n+]1ccc2ccccc2c1-c1cc2c(cc1C(C)(CC)CC)-c1ccccc1C2(C)C
• InChI: InChI=1S/C32H36N/c1-7-32(6,8-2)29-20-25-24-16-12-13-17-27(24)31(4,5)28(25)21-26(29)30-23-15-11-10-14-22(23)18-19-33(30)9-3/h10-21H,7-9H2,1-6H3/q+1
• InChIKey: IJABHHHYNXCMSY-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 3.88 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.65
LogP ≤ 5	8.20
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-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium?

The IUPAC name of 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium (CID 123815382) is 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium.

What is the SMILES notation for 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium?

The canonical SMILES for 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium is CC[n+]1ccc2ccccc2c1-c1cc2c(cc1C(C)(CC)CC)-c1ccccc1C2(C)C.

What is the InChIKey of 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium?

The InChIKey is IJABHHHYNXCMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N/c1-7-32(6,8-2)29-20-25-24-16-12-13-17-27(24)31(4,5)28(25)21-26(29)30-23-15-11-10-14-22(23)18-19-33(30)9-3/h10-21H,7-9H2,1-6H3/q+1.

What are the key properties of 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium?

1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium has a molecular weight of 434.65 g/mol, XLogP of 8.20, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]-2-ethylisoquinolin-2-ium is sourced from PubChem (CID 123815382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).