1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine

C27H32Cl3N3O2S — CID 162344988

About 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine

1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine (PubChem CID 162344988) has the molecular formula C27H32Cl3N3O2S and a molecular weight of 569.00 g/mol. Its IUPAC name is 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine.

Molecular Properties

• Compound Name: 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine
• PubChem CID: 162344988
• Molecular Formula: C27H32Cl3N3O2S
• Molecular Weight: 569.00 g/mol
• Exact Mass: 567.13
• IUPAC Name: 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine
• SMILES: CCCCCCS/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C27H32Cl3N3O2S/c1-2-3-4-11-20-36-27(25(33(34)35)23(28)26(29)30)32-18-16-31(17-19-32)24(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,24H,2-4,11,16-20H2,1H3/b27-25+
• InChIKey: MZTVIBUOYQIFKX-IMVLJIQESA-N
• XLogP: 8.04
• TPSA: 49.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.00
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine?

The IUPAC name of 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine (CID 162344988) is 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine.

What is the SMILES notation for 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine?

The canonical SMILES for 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine is CCCCCCS/C(=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine?

The InChIKey is MZTVIBUOYQIFKX-IMVLJIQESA-N. The full InChI is InChI=1S/C27H32Cl3N3O2S/c1-2-3-4-11-20-36-27(25(33(34)35)23(28)26(29)30)32-18-16-31(17-19-32)24(21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,24H,2-4,11,16-20H2,1H3/b27-25+.

What are the key properties of 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine?

1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine has a molecular weight of 569.00 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzhydryl-4-[(1E)-3,4,4-trichloro-1-hexylsulfanyl-2-nitrobuta-1,3-dienyl]piperazine is sourced from PubChem (CID 162344988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).