dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate

C26H42Cl2N12O8S2Zn+2 — CID 91982309

IUPACdichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate
SMILESCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.COS(=O)(=O)O.COS(=O)(=O)O.Cl[Zn]Cl
InChIInChI=1S/2C12H17N6.2CH4O4S.2ClH.Zn/c2*1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4;2*1-5-6(2,3)4;;;/h2*5-9H,1-4H3;2*1H3,(H,2,3,4);2*1H;/q2*+1;;;;;+2/p-2
InChIKeyRGDUHSRXOFNWPO-UHFFFAOYSA-L
MW851.13 g/mol
LogP3.70
Rot. Bonds8

About dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate

dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate (PubChem CID 91982309) has the molecular formula C26H42Cl2N12O8S2Zn+2 and a molecular weight of 851.13 g/mol. Its IUPAC name is dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate.

Molecular Properties

Compound Namedichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate
PubChem CID91982309
Molecular FormulaC26H42Cl2N12O8S2Zn+2
Molecular Weight851.13 g/mol
Exact Mass848.13
IUPAC Namedichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate
SMILESCN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.COS(=O)(=O)O.COS(=O)(=O)O.Cl[Zn]Cl
InChIInChI=1S/2C12H17N6.2CH4O4S.2ClH.Zn/c2*1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4;2*1-5-6(2,3)4;;;/h2*5-9H,1-4H3;2*1H3,(H,2,3,4);2*1H;/q2*+1;;;;;+2/p-2
InChIKeyRGDUHSRXOFNWPO-UHFFFAOYSA-L
XLogP3.70
TPSA226.52 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.13
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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 dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate?
The IUPAC name of dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate (CID 91982309) is dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate.
What is the SMILES notation for dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate?
The canonical SMILES for dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate is CN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.CN(C)c1ccc(/N=N/c2n(C)nc[n+]2C)cc1.COS(=O)(=O)O.COS(=O)(=O)O.Cl[Zn]Cl.
What is the InChIKey of dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate?
The InChIKey is RGDUHSRXOFNWPO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H17N6.2CH4O4S.2ClH.Zn/c2*1-16(2)11-7-5-10(6-8-11)14-15-12-17(3)9-13-18(12)4;2*1-5-6(2,3)4;;;/h2*5-9H,1-4H3;2*1H3,(H,2,3,4);2*1H;/q2*+1;;;;;+2/p-2.
What are the key properties of dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate?
dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate has a molecular weight of 851.13 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozinc;bis(4-[(2,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N,N-dimethylaniline);methyl hydrogen sulfate is sourced from PubChem (CID 91982309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).