zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride

C38H50Cl4N12Zn — CID 138401802

IUPACzinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride
SMILESCN(Cc1ccccc1)c1ccc(/N=N/C2=[N+](C)CN(C)N2C)cc1.CN(Cc1ccccc1)c1ccc(/N=N/C2=[N+](C)CN(C)N2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/2C19H25N6.4ClH.Zn/c2*1-22(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)20-21-19-23(2)15-24(3)25(19)4;;;;;/h2*5-13H,14-15H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKeyVGIUQJPKBUKXKF-UHFFFAOYSA-J
MW882.10 g/mol
LogP-5.68
Rot. Bonds8

About zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride

zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride (PubChem CID 138401802) has the molecular formula C38H50Cl4N12Zn and a molecular weight of 882.10 g/mol. Its IUPAC name is zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride.

Molecular Properties

Compound Namezinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride
PubChem CID138401802
Molecular FormulaC38H50Cl4N12Zn
Molecular Weight882.10 g/mol
Exact Mass878.23
IUPAC Namezinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride
SMILESCN(Cc1ccccc1)c1ccc(/N=N/C2=[N+](C)CN(C)N2C)cc1.CN(Cc1ccccc1)c1ccc(/N=N/C2=[N+](C)CN(C)N2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2]
InChIInChI=1S/2C19H25N6.4ClH.Zn/c2*1-22(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)20-21-19-23(2)15-24(3)25(19)4;;;;;/h2*5-13H,14-15H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4
InChIKeyVGIUQJPKBUKXKF-UHFFFAOYSA-J
XLogP-5.68
TPSA74.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500882.10
LogP ≤ 5-5.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride?
The IUPAC name of zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride (CID 138401802) is zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride.
What is the SMILES notation for zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride?
The canonical SMILES for zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride is CN(Cc1ccccc1)c1ccc(/N=N/C2=[N+](C)CN(C)N2C)cc1.CN(Cc1ccccc1)c1ccc(/N=N/C2=[N+](C)CN(C)N2C)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[Zn+2].
What is the InChIKey of zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride?
The InChIKey is VGIUQJPKBUKXKF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C19H25N6.4ClH.Zn/c2*1-22(14-16-8-6-5-7-9-16)18-12-10-17(11-13-18)20-21-19-23(2)15-24(3)25(19)4;;;;;/h2*5-13H,14-15H2,1-4H3;4*1H;/q2*+1;;;;;+2/p-4.
What are the key properties of zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride?
zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride has a molecular weight of 882.10 g/mol, XLogP of -5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(N-benzyl-N-methyl-4-[(1,2,4-trimethyl-3H-1,2,4-triazol-4-ium-5-yl)diazenyl]aniline);tetrachloride is sourced from PubChem (CID 138401802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).