1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

C26H26ClN3O2S — CID 50859255

About 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine

1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (PubChem CID 50859255) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.

Molecular Properties

• Compound Name: 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
• PubChem CID: 50859255
• Molecular Formula: C26H26ClN3O2S
• Molecular Weight: 480.03 g/mol
• Exact Mass: 479.14
• IUPAC Name: 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine
• SMILES: CC1CC(C)(C)N(C)c2cc(Cl)c(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc21
• InChI: InChI=1S/C26H26ClN3O2S/c1-17-15-26(2,3)29(4)25-14-24(27)18(13-23(17)25)16-28-19-5-9-21(10-6-19)33-22-11-7-20(8-12-22)30(31)32/h5-14,16-17H,15H2,1-4H3/b28-16+
• InChIKey: JRZAQIQUWVWFFQ-LQKURTRISA-N
• XLogP: 7.87
• TPSA: 58.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.03
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?

The IUPAC name of 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine (CID 50859255) is 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine.

What is the SMILES notation for 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?

The canonical SMILES for 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is CC1CC(C)(C)N(C)c2cc(Cl)c(/C=N/c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)cc21.

What is the InChIKey of 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?

The InChIKey is JRZAQIQUWVWFFQ-LQKURTRISA-N. The full InChI is InChI=1S/C26H26ClN3O2S/c1-17-15-26(2,3)29(4)25-14-24(27)18(13-23(17)25)16-28-19-5-9-21(10-6-19)33-22-11-7-20(8-12-22)30(31)32/h5-14,16-17H,15H2,1-4H3/b28-16+.

What are the key properties of 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine?

1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine has a molecular weight of 480.03 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7-chloro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)-N-[4-(4-nitrophenyl)sulfanylphenyl]methanimine is sourced from PubChem (CID 50859255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).