zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride

C36H42Cl4N12Zn — CID 138402450

About zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride

zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride (PubChem CID 138402450) has the molecular formula C36H42Cl4N12Zn and a molecular weight of 850.02 g/mol. Its IUPAC name is zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride.

Molecular Properties

• Compound Name: zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride
• PubChem CID: 138402450
• Molecular Formula: C36H42Cl4N12Zn
• Molecular Weight: 850.02 g/mol
• Exact Mass: 846.17
• IUPAC Name: zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride
• SMILES: CN(Cc1ccccc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CN(Cc1ccccc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/2C18H21N6.4ClH.Zn/c2*1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;;;;;/h2*4-12,14H,13H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: PXBBYUBOIIHNTO-UHFFFAOYSA-J
• XLogP: -5.39
• TPSA: 99.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	850.02
LogP ≤ 5	-5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride?

The IUPAC name of zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride (CID 138402450) is zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride.

What is the SMILES notation for zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride?

The canonical SMILES for zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride is CN(Cc1ccccc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CN(Cc1ccccc1)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].

What is the InChIKey of zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride?

The InChIKey is PXBBYUBOIIHNTO-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H21N6.4ClH.Zn/c2*1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-23(2)14-19-24(18)3;;;;;/h2*4-12,14H,13H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4.

What are the key properties of zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride?

zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride has a molecular weight of 850.02 g/mol, XLogP of -5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;bis(N-benzyl-4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline);tetrachloride is sourced from PubChem (CID 138402450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).