N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

C23H27N5O5 — CID 50869773

About N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline

N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 50869773) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

• Compound Name: N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• PubChem CID: 50869773
• Molecular Formula: C23H27N5O5
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.20
• IUPAC Name: N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline
• SMILES: CCCN1c2cc(OC)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)=CC1(C)C
• InChI: InChI=1S/C23H27N5O5/c1-6-9-26-20-12-22(33-5)16(10-18(20)15(2)13-23(26,3)4)14-24-25-19-8-7-17(27(29)30)11-21(19)28(31)32/h7-8,10-14,25H,6,9H2,1-5H3/b24-14-
• InChIKey: FDJSPNLODWKHBA-OYKKKHCWSA-N
• XLogP: 5.37
• TPSA: 123.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The IUPAC name of N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline (CID 50869773) is N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline.

What is the SMILES notation for N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The canonical SMILES for N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is CCCN1c2cc(OC)c(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2C(C)=CC1(C)C.

What is the InChIKey of N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

The InChIKey is FDJSPNLODWKHBA-OYKKKHCWSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-6-9-26-20-12-22(33-5)16(10-18(20)15(2)13-23(26,3)4)14-24-25-19-8-7-17(27(29)30)11-21(19)28(31)32/h7-8,10-14,25H,6,9H2,1-5H3/b24-14-.

What are the key properties of N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline?

N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 453.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 50869773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).