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

C28H38Cl4N8S2Zn — CID 138400967

IUPACzinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
SMILESCCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.CCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=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
InChIKeyRRHUZLSJORGZKE-UHFFFAOYSA-J
MW758.00 g/mol
LogP-4.32
Rot. Bonds10

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 Namezinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
PubChem CID138400967
Molecular FormulaC28H38Cl4N8S2Zn
Molecular Weight758.00 g/mol
Exact Mass754.07
IUPAC Namezinc;bis(N,N-diethyl-4-[(3-methyl-1,3-thiazol-3-ium-2-yl)diazenyl]aniline);tetrachloride
SMILESCCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.CCN(CC)c1ccc(/N=N/c2scc[n+]2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=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
InChIKeyRRHUZLSJORGZKE-UHFFFAOYSA-J
XLogP-4.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500758.00
LogP ≤ 5-4.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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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).