zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate

C36H38N12O7Zn — CID 139065922

About zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate

zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate (PubChem CID 139065922) has the molecular formula C36H38N12O7Zn and a molecular weight of 816.17 g/mol. Its IUPAC name is zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate.

Molecular Properties

• Compound Name: zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate
• PubChem CID: 139065922
• Molecular Formula: C36H38N12O7Zn
• Molecular Weight: 816.17 g/mol
• Exact Mass: 814.23
• IUPAC Name: zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate
• SMILES: CCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
• InChI: InChI=1S/C34H32N10.C2H6O.2NO3.Zn/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;1-2-3;2*2-1(3)4;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3H,2H2,1H3;;;/q;;2*-1;+2
• InChIKey: LATBWCXVFAOSOK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 273.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.17
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate?

The IUPAC name of zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate (CID 139065922) is zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate.

What is the SMILES notation for zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate?

The canonical SMILES for zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate is CCO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Zn+2].c1ccc2[nH]c(CN(CCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.

What is the InChIKey of zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate?

The InChIKey is LATBWCXVFAOSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N10.C2H6O.2NO3.Zn/c1-2-10-24-23(9-1)35-31(36-24)19-43(20-32-37-25-11-3-4-12-26(25)38-32)17-18-44(21-33-39-27-13-5-6-14-28(27)40-33)22-34-41-29-15-7-8-16-30(29)42-34;1-2-3;2*2-1(3)4;/h1-16H,17-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3H,2H2,1H3;;;/q;;2*-1;+2.

What are the key properties of zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate?

zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate has a molecular weight of 816.17 g/mol, XLogP of 5.41, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;ethanol;N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine;dinitrate is sourced from PubChem (CID 139065922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).