4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine

C24H33Cl3N2O2S — CID 162344966

About 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine

4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine (PubChem CID 162344966) has the molecular formula C24H33Cl3N2O2S and a molecular weight of 519.97 g/mol. Its IUPAC name is 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine.

Molecular Properties

• Compound Name: 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine
• PubChem CID: 162344966
• Molecular Formula: C24H33Cl3N2O2S
• Molecular Weight: 519.97 g/mol
• Exact Mass: 518.13
• IUPAC Name: 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine
• SMILES: CCCCCCCCS/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C24H33Cl3N2O2S/c1-2-3-4-5-6-10-17-32-24(22(29(30)31)21(25)23(26)27)28-15-13-20(14-16-28)18-19-11-8-7-9-12-19/h7-9,11-12,20H,2-6,10,13-18H2,1H3/b24-22+
• InChIKey: AURNFRZGGBIUJE-ZNTNEXAZSA-N
• XLogP: 8.37
• TPSA: 46.38 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.97
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine?

The IUPAC name of 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine (CID 162344966) is 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine.

What is the SMILES notation for 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine?

The canonical SMILES for 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine is CCCCCCCCS/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine?

The InChIKey is AURNFRZGGBIUJE-ZNTNEXAZSA-N. The full InChI is InChI=1S/C24H33Cl3N2O2S/c1-2-3-4-5-6-10-17-32-24(22(29(30)31)21(25)23(26)27)28-15-13-20(14-16-28)18-19-11-8-7-9-12-19/h7-9,11-12,20H,2-6,10,13-18H2,1H3/b24-22+.

What are the key properties of 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine?

4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine has a molecular weight of 519.97 g/mol, XLogP of 8.37, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-1-[(1E)-3,4,4-trichloro-2-nitro-1-octylsulfanylbuta-1,3-dienyl]piperidine is sourced from PubChem (CID 162344966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).