zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate

C20H27Cl2N3O5Zn — CID 139073879

About zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate

zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate (PubChem CID 139073879) has the molecular formula C20H27Cl2N3O5Zn and a molecular weight of 525.75 g/mol. Its IUPAC name is zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate.

Molecular Properties

• Compound Name: zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
• PubChem CID: 139073879
• Molecular Formula: C20H27Cl2N3O5Zn
• Molecular Weight: 525.75 g/mol
• Exact Mass: 523.06
• IUPAC Name: zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
• SMILES: O.[Cl-].[Cl-].[Zn+2].c1cc2c(cc1CNCCNCCNCc1ccc3c(c1)OCO3)OCO2
• InChI: InChI=1S/C20H25N3O4.2ClH.H2O.Zn/c1-3-17-19(26-13-24-17)9-15(1)11-22-7-5-21-6-8-23-12-16-2-4-18-20(10-16)27-14-25-18;;;;/h1-4,9-10,21-23H,5-8,11-14H2;2*1H;1H2;/q;;;;+2/p-2
• InChIKey: RLQNCXCBAZLUTN-UHFFFAOYSA-L
• XLogP: -5.21
• TPSA: 104.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.75
LogP ≤ 5	-5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate?

The IUPAC name of zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate (CID 139073879) is zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate.

What is the SMILES notation for zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate?

The canonical SMILES for zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate is O.[Cl-].[Cl-].[Zn+2].c1cc2c(cc1CNCCNCCNCc1ccc3c(c1)OCO3)OCO2.

What is the InChIKey of zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate?

The InChIKey is RLQNCXCBAZLUTN-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25N3O4.2ClH.H2O.Zn/c1-3-17-19(26-13-24-17)9-15(1)11-22-7-5-21-6-8-23-12-16-2-4-18-20(10-16)27-14-25-18;;;;/h1-4,9-10,21-23H,5-8,11-14H2;2*1H;1H2;/q;;;;+2/p-2.

What are the key properties of zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate?

zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate has a molecular weight of 525.75 g/mol, XLogP of -5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate is sourced from PubChem (CID 139073879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).