1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine

C41H37N3O2S — CID 139712934

About 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine

1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine (PubChem CID 139712934) has the molecular formula C41H37N3O2S and a molecular weight of 635.83 g/mol. Its IUPAC name is 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine.

Molecular Properties

• Compound Name: 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine
• PubChem CID: 139712934
• Molecular Formula: C41H37N3O2S
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.26
• IUPAC Name: 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine
• SMILES: C(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc2ccccc2n1
• InChI: InChI=1S/C41H37N3O2S/c1-4-13-34(14-5-1)41(35-15-6-2-7-16-35,36-17-8-3-9-18-36)44-30-39(47-31-44)28-32-20-24-38(25-21-32)45-26-27-46-42-29-37-23-22-33-12-10-11-19-40(33)43-37/h1-25,29,39H,26-28,30-31H2
• InChIKey: YAPBYXHFHJNSEG-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 46.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine?

The IUPAC name of 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine (CID 139712934) is 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine.

What is the SMILES notation for 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine?

The canonical SMILES for 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine is C(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc2ccccc2n1.

What is the InChIKey of 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine?

The InChIKey is YAPBYXHFHJNSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3O2S/c1-4-13-34(14-5-1)41(35-15-6-2-7-16-35,36-17-8-3-9-18-36)44-30-39(47-31-44)28-32-20-24-38(25-21-32)45-26-27-46-42-29-37-23-22-33-12-10-11-19-40(33)43-37/h1-25,29,39H,26-28,30-31H2.

What are the key properties of 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine?

1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine has a molecular weight of 635.83 g/mol, XLogP of 8.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine is sourced from PubChem (CID 139712934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).