2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol

C42H66Cl4N4O3 — CID 142786475

About 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol

2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol (PubChem CID 142786475) has the molecular formula C42H66Cl4N4O3 and a molecular weight of 816.83 g/mol. Its IUPAC name is 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol.

Molecular Properties

• Compound Name: 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
• PubChem CID: 142786475
• Molecular Formula: C42H66Cl4N4O3
• Molecular Weight: 816.83 g/mol
• Exact Mass: 814.39
• IUPAC Name: 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol
• SMILES: Oc1c(Cl)cc(Cl)cc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cc(Cl)cc(Cl)c3O)CC2)CC1
• InChI: InChI=1S/C42H66Cl4N4O3/c43-35-27-33(41(51)39(45)29-35)31-47-19-11-7-3-1-5-9-13-21-49-23-15-37(16-24-49)53-38-17-25-50(26-18-38)22-14-10-6-2-4-8-12-20-48-32-34-28-36(44)30-40(46)42(34)52/h27-30,37-38,47-48,51-52H,1-26,31-32H2
• InChIKey: PPLPGQBDMQEWTB-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 80.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.83
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?

The IUPAC name of 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol (CID 142786475) is 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol.

What is the SMILES notation for 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?

The canonical SMILES for 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNCCCCCCCCCN1CCC(OC2CCN(CCCCCCCCCNCc3cc(Cl)cc(Cl)c3O)CC2)CC1.

What is the InChIKey of 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?

The InChIKey is PPLPGQBDMQEWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66Cl4N4O3/c43-35-27-33(41(51)39(45)29-35)31-47-19-11-7-3-1-5-9-13-21-49-23-15-37(16-24-49)53-38-17-25-50(26-18-38)22-14-10-6-2-4-8-12-20-48-32-34-28-36(44)30-40(46)42(34)52/h27-30,37-38,47-48,51-52H,1-26,31-32H2.

What are the key properties of 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol?

2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol has a molecular weight of 816.83 g/mol, XLogP of 11.00, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-6-[[9-[4-[1-[9-[(3,5-dichloro-2-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl]oxypiperidin-1-yl]nonylamino]methyl]phenol is sourced from PubChem (CID 142786475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).