methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide

C34H41Br2N7O2 — CID 172986944

About methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide

methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide (PubChem CID 172986944) has the molecular formula C34H41Br2N7O2 and a molecular weight of 739.56 g/mol. Its IUPAC name is methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide.

Molecular Properties

• Compound Name: methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide
• PubChem CID: 172986944
• Molecular Formula: C34H41Br2N7O2
• Molecular Weight: 739.56 g/mol
• Exact Mass: 737.17
• IUPAC Name: methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide
• SMILES: COC(=O)c1cc(N(C)C)ccc1/N=N/c1cc[n+](CCCCCC[n+]2ccc(/C=N\N(C)c3ccccc3)cc2)cc1.[Br-].[Br-]
• InChI: InChI=1S/C34H41N7O2.2BrH/c1-38(2)31-14-15-33(32(26-31)34(42)43-4)37-36-29-18-24-41(25-19-29)21-11-6-5-10-20-40-22-16-28(17-23-40)27-35-39(3)30-12-8-7-9-13-30;;/h7-9,12-19,22-27H,5-6,10-11,20-21H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: FYOFRZMRRJRSKQ-UHFFFAOYSA-L
• XLogP: 0.27
• TPSA: 77.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.56
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide?

The IUPAC name of methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide (CID 172986944) is methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide.

What is the SMILES notation for methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide?

The canonical SMILES for methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide is COC(=O)c1cc(N(C)C)ccc1/N=N/c1cc[n+](CCCCCC[n+]2ccc(/C=N\N(C)c3ccccc3)cc2)cc1.[Br-].[Br-].

What is the InChIKey of methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide?

The InChIKey is FYOFRZMRRJRSKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H41N7O2.2BrH/c1-38(2)31-14-15-33(32(26-31)34(42)43-4)37-36-29-18-24-41(25-19-29)21-11-6-5-10-20-40-22-16-28(17-23-40)27-35-39(3)30-12-8-7-9-13-30;;/h7-9,12-19,22-27H,5-6,10-11,20-21H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide?

methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide has a molecular weight of 739.56 g/mol, XLogP of 0.27, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(dimethylamino)-2-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]benzoate dibromide is sourced from PubChem (CID 172986944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).