N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

C22H27N5O4 — CID 133170565

About N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 133170565) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• PubChem CID: 133170565
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• SMILES: CCN1c2cc(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)CC1(C)C
• InChI: InChI=1S/C22H27N5O4/c1-6-25-20-9-14(2)16(10-18(20)15(3)12-22(25,4)5)13-23-24-19-8-7-17(26(28)29)11-21(19)27(30)31/h7-11,13,15,24H,6,12H2,1-5H3/b23-13+
• InChIKey: BRPFAJXIVMIAOT-YDZHTSKRSA-N
• XLogP: 5.37
• TPSA: 113.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	5.37
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 N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The IUPAC name of N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (CID 133170565) is N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

What is the SMILES notation for N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The canonical SMILES for N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is CCN1c2cc(C)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)CC1(C)C.

What is the InChIKey of N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The InChIKey is BRPFAJXIVMIAOT-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-6-25-20-9-14(2)16(10-18(20)15(3)12-22(25,4)5)13-23-24-19-8-7-17(26(28)29)11-21(19)27(30)31/h7-11,13,15,24H,6,12H2,1-5H3/b23-13+.

What are the key properties of N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 425.49 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 133170565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).