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

C48H36Br2N8O2 — CID 155510767

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

2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide (PubChem CID 155510767) has the molecular formula C48H36Br2N8O2 and a molecular weight of 916.68 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 dibromide.

Molecular Properties

• Compound Name: 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide
• PubChem CID: 155510767
• Molecular Formula: C48H36Br2N8O2
• Molecular Weight: 916.68 g/mol
• Exact Mass: 914.13
• IUPAC Name: 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide
• SMILES: O=C(N/N=C/c1cc[n+](Cc2ccccc2)c2ccccc12)c1ccc2ccc3ccc(C(=O)N/N=C/c4cc[n+](Cc5ccccc5)c5ccccc45)nc3c2n1.[Br-].[Br-]
• InChI: InChI=1S/C48H34N8O2.2BrH/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;2*1H
• InChIKey: KCJYTIKZAWZLBJ-UHFFFAOYSA-N
• XLogP: 1.30
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	916.68
LogP ≤ 5	1.30
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 dibromide?

The IUPAC name of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide (CID 155510767) is 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide.

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 dibromide?

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

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

The InChIKey is KCJYTIKZAWZLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N8O2.2BrH/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;2*1H.

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 dibromide?

2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-4-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide has a molecular weight of 916.68 g/mol, XLogP of 1.30, 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 dibromide is sourced from PubChem (CID 155510767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).