2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide

C38H32I2N8O2 — CID 155548795

About 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide

2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide (PubChem CID 155548795) has the molecular formula C38H32I2N8O2 and a molecular weight of 886.54 g/mol. Its IUPAC name is 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide.

Molecular Properties

• Compound Name: 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide
• PubChem CID: 155548795
• Molecular Formula: C38H32I2N8O2
• Molecular Weight: 886.54 g/mol
• Exact Mass: 886.07
• IUPAC Name: 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide
• SMILES: CC[n+]1cccc2cc(/C=N/NC(=O)c3ccc4ccc5ccc(C(=O)N/N=C/c6ccc7c(ccc[n+]7CC)c6)nc5c4n3)ccc21.[I-].[I-]
• InChI: InChI=1S/C38H30N8O2.2HI/c1-3-45-19-5-7-29-21-25(9-17-33(29)45)23-39-43-37(47)31-15-13-27-11-12-28-14-16-32(42-36(28)35(27)41-31)38(48)44-40-24-26-10-18-34-30(22-26)8-6-20-46(34)4-2;;/h5-24H,3-4H2,1-2H3;2*1H/b39-23+,40-24+
• InChIKey: AWLMLGMYHHUGQE-MBWRGRGVSA-N
• XLogP: -0.76
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	886.54
LogP ≤ 5	-0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide?

The IUPAC name of 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide (CID 155548795) is 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide.

What is the SMILES notation for 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide?

The canonical SMILES for 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide is CC[n+]1cccc2cc(/C=N/NC(=O)c3ccc4ccc5ccc(C(=O)N/N=C/c6ccc7c(ccc[n+]7CC)c6)nc5c4n3)ccc21.[I-].[I-].

What is the InChIKey of 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide?

The InChIKey is AWLMLGMYHHUGQE-MBWRGRGVSA-N. The full InChI is InChI=1S/C38H30N8O2.2HI/c1-3-45-19-5-7-29-21-25(9-17-33(29)45)23-39-43-37(47)31-15-13-27-11-12-28-14-16-32(42-36(28)35(27)41-31)38(48)44-40-24-26-10-18-34-30(22-26)8-6-20-46(34)4-2;;/h5-24H,3-4H2,1-2H3;2*1H/b39-23+,40-24+;;.

What are the key properties of 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide?

2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide has a molecular weight of 886.54 g/mol, XLogP of -0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,9-N-bis[(E)-(1-ethylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide diiodide is sourced from PubChem (CID 155548795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).