2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide

C48H36N8O2+2 — CID 155510768

About 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide

2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide (PubChem CID 155510768) has the molecular formula C48H36N8O2+2 and a molecular weight of 756.87 g/mol. Its IUPAC name is 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide
• PubChem CID: 155510768
• Molecular Formula: C48H36N8O2+2
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.30
• IUPAC Name: 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide
• SMILES: O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4cc[n+](Cc5ccccc5)c5ccccc45)nc3c2n1
• InChI: InChI=1S/C48H34N8O2/c57-47(53-49-29-37-25-27-55(31-33-11-3-1-4-12-33)43-17-9-7-15-39(37)43)41-23-21-35-19-20-36-22-24-42(52-46(36)45(35)51-41)48(58)54-50-30-38-26-28-56(32-34-13-5-2-6-14-34)44-18-10-8-16-40(38)44/h1-30H,31-32H2/p+2
• InChIKey: IWOPHNSCXZWKGY-UHFFFAOYSA-P
• XLogP: 7.29
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?

The IUPAC name of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide (CID 155510768) is 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide.

What is the SMILES notation for 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?

The canonical SMILES for 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide is O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4cc[n+](Cc5ccccc5)c5ccccc45)nc3c2n1.

What is the InChIKey of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?

The InChIKey is IWOPHNSCXZWKGY-UHFFFAOYSA-P. The full InChI is InChI=1S/C48H34N8O2/c57-47(53-49-29-37-25-27-55(31-33-11-3-1-4-12-33)43-17-9-7-15-39(37)43)41-23-21-35-19-20-36-22-24-42(52-46(36)45(35)51-41)48(58)54-50-30-38-26-28-56(32-34-13-5-2-6-14-34)44-18-10-8-16-40(38)44/h1-30H,31-32H2/p+2.

What are the key properties of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide?

2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide has a molecular weight of 756.87 g/mol, XLogP of 7.29, 10 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-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide is sourced from PubChem (CID 155510768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).