2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline

C23H27N5O4 — CID 133170133

About 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline

2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline (PubChem CID 133170133) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline.

Molecular Properties

• Compound Name: 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
• PubChem CID: 133170133
• Molecular Formula: C23H27N5O4
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.21
• IUPAC Name: 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
• SMILES: CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21
• InChI: InChI=1S/C23H27N5O4/c1-14(2)26-21-9-15(3)17(10-19(21)16(4)12-23(26,5)6)13-24-25-20-8-7-18(27(29)30)11-22(20)28(31)32/h7-14,25H,1-6H3/b24-13+
• InChIKey: BQGMLCBEZSUTCO-ZMOGYAJESA-N
• XLogP: 5.67
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?

The IUPAC name of 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline (CID 133170133) is 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline.

What is the SMILES notation for 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?

The canonical SMILES for 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline is CC1=CC(C)(C)N(C(C)C)c2cc(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc21.

What is the InChIKey of 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?

The InChIKey is BQGMLCBEZSUTCO-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H27N5O4/c1-14(2)26-21-9-15(3)17(10-19(21)16(4)12-23(26,5)6)13-24-25-20-8-7-18(27(29)30)11-22(20)28(31)32/h7-14,25H,1-6H3/b24-13+.

What are the key properties of 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline?

2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline has a molecular weight of 437.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dinitro-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline is sourced from PubChem (CID 133170133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).