4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one

C30H42F3N4OS+ — CID 91246039

About 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one

4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one (PubChem CID 91246039) has the molecular formula C30H42F3N4OS+ and a molecular weight of 563.75 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

• Compound Name: 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
• PubChem CID: 91246039
• Molecular Formula: C30H42F3N4OS+
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.30
• IUPAC Name: 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one
• SMILES: CC(C)(C)c1ccc([N+]2(C)CCN(CCCC(=O)N3CCN(c4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C30H42F3N4OS/c1-29(2,3)24-7-11-26(12-8-24)37(4)22-20-34(21-23-37)15-5-6-28(38)36-18-16-35(17-19-36)25-9-13-27(14-10-25)39-30(31,32)33/h7-14H,5-6,15-23H2,1-4H3/q+1
• InChIKey: RIBZZMLETZVVOO-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 26.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?

The IUPAC name of 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one (CID 91246039) is 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one.

What is the SMILES notation for 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?

The canonical SMILES for 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one is CC(C)(C)c1ccc([N+]2(C)CCN(CCCC(=O)N3CCN(c4ccc(SC(F)(F)F)cc4)CC3)CC2)cc1.

What is the InChIKey of 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?

The InChIKey is RIBZZMLETZVVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N4OS/c1-29(2,3)24-7-11-26(12-8-24)37(4)22-20-34(21-23-37)15-5-6-28(38)36-18-16-35(17-19-36)25-9-13-27(14-10-25)39-30(31,32)33/h7-14H,5-6,15-23H2,1-4H3/q+1.

What are the key properties of 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one?

4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 563.75 g/mol, XLogP of 5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-tert-butylphenyl)-4-methylpiperazin-4-ium-1-yl]-1-[4-[4-(trifluoromethylsulfanyl)phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 91246039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).