zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate

C31H27ClN8O6Zn — CID 139207153

About zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate

zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate (PubChem CID 139207153) has the molecular formula C31H27ClN8O6Zn and a molecular weight of 708.45 g/mol. Its IUPAC name is zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate.

Molecular Properties

• Compound Name: zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate
• PubChem CID: 139207153
• Molecular Formula: C31H27ClN8O6Zn
• Molecular Weight: 708.45 g/mol
• Exact Mass: 706.10
• IUPAC Name: zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate
• SMILES: Nc1ccccc1C(=O)[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
• InChI: InChI=1S/C24H21N7.C7H7NO2.ClHO4.Zn/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;8-6-4-2-1-3-5(6)7(9)10;2-1(3,4)5;/h1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,8H2,(H,9,10);(H,2,3,4,5);/q;;;+2/p-2
• InChIKey: PRYBQWNTIOHPKQ-UHFFFAOYSA-L
• XLogP: -0.61
• TPSA: 247.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.45
LogP ≤ 5	-0.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate?

The IUPAC name of zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate (CID 139207153) is zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate.

What is the SMILES notation for zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate?

The canonical SMILES for zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate is Nc1ccccc1C(=O)[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.

What is the InChIKey of zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate?

The InChIKey is PRYBQWNTIOHPKQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H21N7.C7H7NO2.ClHO4.Zn/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;8-6-4-2-1-3-5(6)7(9)10;2-1(3,4)5;/h1-12H,13-15H2,(H,25,26)(H,27,28)(H,29,30);1-4H,8H2,(H,9,10);(H,2,3,4,5);/q;;;+2/p-2.

What are the key properties of zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate?

zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate has a molecular weight of 708.45 g/mol, XLogP of -0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;2-aminobenzoate;1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine;perchlorate is sourced from PubChem (CID 139207153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).