zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride

C44H54Cl6N10O4S2Zn — CID 138401804

About zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride

zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride (PubChem CID 138401804) has the molecular formula C44H54Cl6N10O4S2Zn and a molecular weight of 1129.22 g/mol. Its IUPAC name is zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride.

Molecular Properties

• Compound Name: zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride
• PubChem CID: 138401804
• Molecular Formula: C44H54Cl6N10O4S2Zn
• Molecular Weight: 1129.22 g/mol
• Exact Mass: 1124.12
• IUPAC Name: zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride
• SMILES: Cl.Cl.[Cl-].[Cl-].[H]/N=C(\[O-])CC[n+]1c(/N=N/c2ccc(N(CC)CCCl)cc2)sc2cc(OCC)ccc21.[H]/N=C(\[O-])CC[n+]1c(/N=N/c2ccc(N(CC)CCCl)cc2)sc2cc(OCC)ccc21.[Zn+2]
• InChI: InChI=1S/2C22H26ClN5O2S.4ClH.Zn/c2*1-3-27(14-12-23)17-7-5-16(6-8-17)25-26-22-28(13-11-21(24)29)19-10-9-18(30-4-2)15-20(19)31-22;;;;;/h2*5-10,15H,3-4,11-14H2,1-2H3,(H-,24,29);4*1H;/q;;;;;;+2/p-2
• InChIKey: CNASTTDDUSQNTN-UHFFFAOYSA-L
• XLogP: 4.44
• TPSA: 175.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.22
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride?

The IUPAC name of zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride (CID 138401804) is zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride.

What is the SMILES notation for zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride?

The canonical SMILES for zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride is Cl.Cl.[Cl-].[Cl-].[H]/N=C(\[O-])CC[n+]1c(/N=N/c2ccc(N(CC)CCCl)cc2)sc2cc(OCC)ccc21.[H]/N=C(\[O-])CC[n+]1c(/N=N/c2ccc(N(CC)CCCl)cc2)sc2cc(OCC)ccc21.[Zn+2].

What is the InChIKey of zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride?

The InChIKey is CNASTTDDUSQNTN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H26ClN5O2S.4ClH.Zn/c2*1-3-27(14-12-23)17-7-5-16(6-8-17)25-26-22-28(13-11-21(24)29)19-10-9-18(30-4-2)15-20(19)31-22;;;;;/h2*5-10,15H,3-4,11-14H2,1-2H3,(H-,24,29);4*1H;/q;;;;;;+2/p-2.

What are the key properties of zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride?

zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride has a molecular weight of 1129.22 g/mol, XLogP of 4.44, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride is sourced from PubChem (CID 138401804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).