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

C28H42Cl4N12Zn — CID 170840934

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

zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride (PubChem CID 170840934) has the molecular formula C28H42Cl4N12Zn and a molecular weight of 753.93 g/mol. Its IUPAC name is zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride.

Molecular Properties

• Compound Name: zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride
• PubChem CID: 170840934
• Molecular Formula: C28H42Cl4N12Zn
• Molecular Weight: 753.93 g/mol
• Exact Mass: 750.17
• IUPAC Name: zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride
• SMILES: CCN(CC)c1ccc(/N=N/c2nn(C)c[n+]2C)cc1.CCN(CC)c1ccc(/N=N/c2nn(C)c[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/2C14H21N6.4ClH.Zn/c2*1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3;;;;;/h2*7-11H,5-6H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4/b2*16-15+
• InChIKey: YEGXODLBFVCXSZ-ROJVEROGSA-J
• XLogP: -6.97
• TPSA: 99.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.93
LogP ≤ 5	-6.97
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(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride?

The IUPAC name of zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride (CID 170840934) is zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride.

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

The canonical SMILES for zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride is CCN(CC)c1ccc(/N=N/c2nn(C)c[n+]2C)cc1.CCN(CC)c1ccc(/N=N/c2nn(C)c[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].

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

The InChIKey is YEGXODLBFVCXSZ-ROJVEROGSA-J. The full InChI is InChI=1S/2C14H21N6.4ClH.Zn/c2*1-5-20(6-2)13-9-7-12(8-10-13)15-16-14-17-19(4)11-18(14)3;;;;;/h2*7-11H,5-6H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4/b2*16-15+;;;;;.

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

zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride has a molecular weight of 753.93 g/mol, XLogP of -6.97, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;bis(4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-diethylaniline);tetrachloride is sourced from PubChem (CID 170840934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).