N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride

C32H39Cl2N7 — CID 172953453

About N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride

N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride (PubChem CID 172953453) has the molecular formula C32H39Cl2N7 and a molecular weight of 592.62 g/mol. Its IUPAC name is N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride
• PubChem CID: 172953453
• Molecular Formula: C32H39Cl2N7
• Molecular Weight: 592.62 g/mol
• Exact Mass: 591.26
• IUPAC Name: N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride
• SMILES: CN(C)c1ccc(/N=N/c2cccc[n+]2CCCCCC[n+]2ccc(/C=N\N(C)c3ccccc3)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C32H39N7.2ClH/c1-36(2)30-18-16-29(17-19-30)34-35-32-15-9-12-24-39(32)23-11-5-4-10-22-38-25-20-28(21-26-38)27-33-37(3)31-13-7-6-8-14-31;;/h6-9,12-21,24-27H,4-5,10-11,22-23H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: ILLAHZCSJIAYRF-UHFFFAOYSA-L
• XLogP: 0.48
• TPSA: 51.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.62
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride?

The IUPAC name of N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride (CID 172953453) is N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride.

What is the SMILES notation for N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride?

The canonical SMILES for N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride is CN(C)c1ccc(/N=N/c2cccc[n+]2CCCCCC[n+]2ccc(/C=N\N(C)c3ccccc3)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride?

The InChIKey is ILLAHZCSJIAYRF-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H39N7.2ClH/c1-36(2)30-18-16-29(17-19-30)34-35-32-15-9-12-24-39(32)23-11-5-4-10-22-38-25-20-28(21-26-38)27-33-37(3)31-13-7-6-8-14-31;;/h6-9,12-21,24-27H,4-5,10-11,22-23H2,1-3H3;2*1H/q+2;;/p-2.

What are the key properties of N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride?

N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride has a molecular weight of 592.62 g/mol, XLogP of 0.48, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride is sourced from PubChem (CID 172953453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).