zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate

C30H42Cl2N10O8Zn — CID 139131944

About zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate

zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate (PubChem CID 139131944) has the molecular formula C30H42Cl2N10O8Zn and a molecular weight of 807.02 g/mol. Its IUPAC name is zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate.

Molecular Properties

• Compound Name: zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
• PubChem CID: 139131944
• Molecular Formula: C30H42Cl2N10O8Zn
• Molecular Weight: 807.02 g/mol
• Exact Mass: 804.19
• IUPAC Name: zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate
• SMILES: [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1
• InChI: InChI=1S/C30H42N10.2ClHO4.Zn/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2
• InChIKey: VUOVRDQDJUVSDD-UHFFFAOYSA-L
• XLogP: -7.27
• TPSA: 276.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.02
LogP ≤ 5	-7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?

The IUPAC name of zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate (CID 139131944) is zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate.

What is the SMILES notation for zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?

The canonical SMILES for zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].c1ccc(Cn2cc(CN3CCCNCCN(Cc4cn(Cc5ccccc5)nn4)CCCNCC3)nn2)cc1.

What is the InChIKey of zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?

The InChIKey is VUOVRDQDJUVSDD-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H42N10.2ClHO4.Zn/c1-3-9-27(10-4-1)21-39-25-29(33-35-39)23-37-17-7-13-32-16-20-38(18-8-14-31-15-19-37)24-30-26-40(36-34-30)22-28-11-5-2-6-12-28;2*2-1(3,4)5;/h1-6,9-12,25-26,31-32H,7-8,13-24H2;2*(H,2,3,4,5);/q;;;+2/p-2.

What are the key properties of zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate?

zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate has a molecular weight of 807.02 g/mol, XLogP of -7.27, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;1,8-bis[(1-benzyltriazol-4-yl)methyl]-1,4,8,11-tetrazacyclotetradecane;diperchlorate is sourced from PubChem (CID 139131944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).