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

C38H46Cl4N12Zn — CID 138401822

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

zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride (PubChem CID 138401822) has the molecular formula C38H46Cl4N12Zn and a molecular weight of 878.07 g/mol. Its IUPAC name is zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride.

Molecular Properties

• Compound Name: zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride
• PubChem CID: 138401822
• Molecular Formula: C38H46Cl4N12Zn
• Molecular Weight: 878.07 g/mol
• Exact Mass: 874.20
• IUPAC Name: zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride
• SMILES: CCN(Cc1ccccc1)c1ccc(/N=N/c2nc[n+](C)n2C)cc1.CCN(Cc1ccccc1)c1ccc(/N=N/c2nc[n+](C)n2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/2C19H23N6.4ClH.Zn/c2*1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-19-20-15-23(2)24(19)3;;;;;/h2*5-13,15H,4,14H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: ROTQZTOTMJQGGG-UHFFFAOYSA-J
• XLogP: -4.61
• TPSA: 99.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	878.07
LogP ≤ 5	-4.61
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-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride?

The IUPAC name of zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride (CID 138401822) is zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride.

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

The canonical SMILES for zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride is CCN(Cc1ccccc1)c1ccc(/N=N/c2nc[n+](C)n2C)cc1.CCN(Cc1ccccc1)c1ccc(/N=N/c2nc[n+](C)n2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].

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

The InChIKey is ROTQZTOTMJQGGG-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H23N6.4ClH.Zn/c2*1-4-25(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)21-22-19-20-15-23(2)24(19)3;;;;;/h2*5-13,15H,4,14H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4.

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

zinc;bis(N-benzyl-4-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride has a molecular weight of 878.07 g/mol, XLogP of -4.61, 12 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-[(1,2-dimethyl-1,2,4-triazol-1-ium-3-yl)diazenyl]-N-ethylaniline);tetrachloride is sourced from PubChem (CID 138401822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).