4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline

C37H42F5N2+ — CID 76697671

About 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline

4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline (PubChem CID 76697671) has the molecular formula C37H42F5N2+ and a molecular weight of 609.75 g/mol. Its IUPAC name is 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline.

Molecular Properties

• Compound Name: 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
• PubChem CID: 76697671
• Molecular Formula: C37H42F5N2+
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.33
• IUPAC Name: 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline
• SMILES: CCN(CC)c1ccc(C=CC2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C(F)(F)C(F)=C(F)F)cc1
• InChI: InChI=1S/C37H42F5N2/c1-4-43(5-2)29-21-17-27(18-22-29)19-24-32-36(3,37(41,42)34(38)35(39)40)33-30-16-9-8-15-28(30)20-23-31(33)44(32)25-11-10-14-26-12-6-7-13-26/h8-9,15-24,26H,4-7,10-14,25H2,1-3H3/q+1
• InChIKey: VEVXPIGSHYQWPV-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?

The IUPAC name of 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline (CID 76697671) is 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline.

What is the SMILES notation for 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?

The canonical SMILES for 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline is CCN(CC)c1ccc(C=CC2=[N+](CCCCC3CCCC3)c3ccc4ccccc4c3C2(C)C(F)(F)C(F)=C(F)F)cc1.

What is the InChIKey of 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?

The InChIKey is VEVXPIGSHYQWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F5N2/c1-4-43(5-2)29-21-17-27(18-22-29)19-24-32-36(3,37(41,42)34(38)35(39)40)33-30-16-9-8-15-28(30)20-23-31(33)44(32)25-11-10-14-26-12-6-7-13-26/h8-9,15-24,26H,4-7,10-14,25H2,1-3H3/q+1.

What are the key properties of 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline?

4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline has a molecular weight of 609.75 g/mol, XLogP of 10.83, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(4-cyclopentylbutyl)-1-methyl-1-(1,1,2,3,3-pentafluoroprop-2-enyl)benzo[e]indol-3-ium-2-yl]ethenyl]-N,N-diethylaniline is sourced from PubChem (CID 76697671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).