N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide

C29H36Cl4N4O2 — CID 135400188

About N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide (PubChem CID 135400188) has the molecular formula C29H36Cl4N4O2 and a molecular weight of 614.45 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide
• PubChem CID: 135400188
• Molecular Formula: C29H36Cl4N4O2
• Molecular Weight: 614.45 g/mol
• Exact Mass: 612.16
• IUPAC Name: N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1
• InChI: InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)
• InChIKey: UDVIVSCMZQLZQL-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.45
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?

The IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide (CID 135400188) is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide.

What is the SMILES notation for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?

The canonical SMILES for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(/N=C2\CC(=O)N(c3c(Cl)cc(Cl)cc3Cl)N2)c1.

What is the InChIKey of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?

The InChIKey is UDVIVSCMZQLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36).

What are the key properties of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide?

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide has a molecular weight of 614.45 g/mol, XLogP of 9.91, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]phenyl]tetradecanamide is sourced from PubChem (CID 135400188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).