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

C48H36Br2N8O2 — CID 155514724

IUPAC2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide
SMILESO=C(N/N=C/c1ccc2c(ccc[n+]2Cc2ccccc2)c1)c1ccc2ccc3ccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5Cc5ccccc5)c4)nc3c2n1.[Br-].[Br-]
InChIInChI=1S/C48H34N8O2.2BrH/c57-47(53-49-29-35-15-23-43-39(27-35)13-7-25-55(43)31-33-9-3-1-4-10-33)41-21-19-37-17-18-38-20-22-42(52-46(38)45(37)51-41)48(58)54-50-30-36-16-24-44-40(28-36)14-8-26-56(44)32-34-11-5-2-6-12-34;;/h1-30H,31-32H2;2*1H/b49-29+,50-30+;;
InChIKeySPUMSSLXSJRJIN-OHPGBXRISA-N
MW916.68 g/mol
LogP1.30
Rot. Bonds10

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

2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide (PubChem CID 155514724) 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-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide.

Molecular Properties

Compound Name2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide
PubChem CID155514724
Molecular FormulaC48H36Br2N8O2
Molecular Weight916.68 g/mol
Exact Mass914.13
IUPAC Name2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide
SMILESO=C(N/N=C/c1ccc2c(ccc[n+]2Cc2ccccc2)c1)c1ccc2ccc3ccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5Cc5ccccc5)c4)nc3c2n1.[Br-].[Br-]
InChIInChI=1S/C48H34N8O2.2BrH/c57-47(53-49-29-35-15-23-43-39(27-35)13-7-25-55(43)31-33-9-3-1-4-10-33)41-21-19-37-17-18-38-20-22-42(52-46(38)45(37)51-41)48(58)54-50-30-36-16-24-44-40(28-36)14-8-26-56(44)32-34-11-5-2-6-12-34;;/h1-30H,31-32H2;2*1H/b49-29+,50-30+;;
InChIKeySPUMSSLXSJRJIN-OHPGBXRISA-N
XLogP1.30
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500916.68
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide?
The IUPAC name of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide (CID 155514724) is 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-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-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide?
The canonical SMILES for 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide is O=C(N/N=C/c1ccc2c(ccc[n+]2Cc2ccccc2)c1)c1ccc2ccc3ccc(C(=O)N/N=C/c4ccc5c(ccc[n+]5Cc5ccccc5)c4)nc3c2n1.[Br-].[Br-].
What is the InChIKey of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide?
The InChIKey is SPUMSSLXSJRJIN-OHPGBXRISA-N. The full InChI is InChI=1S/C48H34N8O2.2BrH/c57-47(53-49-29-35-15-23-43-39(27-35)13-7-25-55(43)31-33-9-3-1-4-10-33)41-21-19-37-17-18-38-20-22-42(52-46(38)45(37)51-41)48(58)54-50-30-36-16-24-44-40(28-36)14-8-26-56(44)32-34-11-5-2-6-12-34;;/h1-30H,31-32H2;2*1H/b49-29+,50-30+;;.
What are the key properties of 2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide?
2-N,9-N-bis[(E)-(1-benzylquinolin-1-ium-6-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-6-yl)methylideneamino]-1,10-phenanthroline-2,9-dicarboxamide dibromide is sourced from PubChem (CID 155514724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).