zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride

C28H38Cl4N8S2Zn — CID 138400967

About zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride

zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride (PubChem CID 138400967) has the molecular formula C28H38Cl4N8S2Zn and a molecular weight of 758.00 g/mol. Its IUPAC name is zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride.

Molecular Properties

• Compound Name: zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
• PubChem CID: 138400967
• Molecular Formula: C28H38Cl4N8S2Zn
• Molecular Weight: 758.00 g/mol
• Exact Mass: 754.07
• IUPAC Name: zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
• SMILES: CCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.CCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
• InChI: InChI=1S/2C14H19N4S.4ClH.Zn/c2*1-4-18(5-2)13-8-6-12(7-9-13)15-16-14-17(3)10-11-19-14;;;;;/h2*6-11H,4-5H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4
• InChIKey: RRHUZLSJORGZKE-UHFFFAOYSA-J
• XLogP: -4.32
• TPSA: 63.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.00
LogP ≤ 5	-4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride?

The IUPAC name of zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride (CID 138400967) is zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride.

What is the SMILES notation for zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride?

The canonical SMILES for zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride is CCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.CCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].

What is the InChIKey of zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride?

The InChIKey is RRHUZLSJORGZKE-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H19N4S.4ClH.Zn/c2*1-4-18(5-2)13-8-6-12(7-9-13)15-16-14-17(3)10-11-19-14;;;;;/h2*6-11H,4-5H2,1-3H3;4*1H;/q2*+1;;;;;+2/p-4.

What are the key properties of zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride?

zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride has a molecular weight of 758.00 g/mol, XLogP of -4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride is sourced from PubChem (CID 138400967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).