copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate

C25H32Cl2CuN8O8 — CID 139176685

IUPACcopper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate
SMILESCN(CCCN(C)Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H32N8.2ClHO4.Cu/c1-30(18-24-20-32(28-26-24)16-22-10-5-3-6-11-22)14-9-15-31(2)19-25-21-33(29-27-25)17-23-12-7-4-8-13-23;2*2-1(3,4)5;/h3-8,10-13,20-21H,9,14-19H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyQTUWHJILDVCUSS-UHFFFAOYSA-L
MW707.03 g/mol
LogP-6.59
Rot. Bonds12

About copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate

copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate (PubChem CID 139176685) has the molecular formula C25H32Cl2CuN8O8 and a molecular weight of 707.03 g/mol. Its IUPAC name is copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate.

Molecular Properties

Compound Namecopper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate
PubChem CID139176685
Molecular FormulaC25H32Cl2CuN8O8
Molecular Weight707.03 g/mol
Exact Mass705.10
IUPAC Namecopper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate
SMILESCN(CCCN(C)Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H32N8.2ClHO4.Cu/c1-30(18-24-20-32(28-26-24)16-22-10-5-3-6-11-22)14-9-15-31(2)19-25-21-33(29-27-25)17-23-12-7-4-8-13-23;2*2-1(3,4)5;/h3-8,10-13,20-21H,9,14-19H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyQTUWHJILDVCUSS-UHFFFAOYSA-L
XLogP-6.59
TPSA252.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.03
LogP ≤ 5-6.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate?
The IUPAC name of copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate (CID 139176685) is copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate.
What is the SMILES notation for copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate?
The canonical SMILES for copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate is CN(CCCN(C)Cc1cn(Cc2ccccc2)nn1)Cc1cn(Cc2ccccc2)nn1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate?
The InChIKey is QTUWHJILDVCUSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32N8.2ClHO4.Cu/c1-30(18-24-20-32(28-26-24)16-22-10-5-3-6-11-22)14-9-15-31(2)19-25-21-33(29-27-25)17-23-12-7-4-8-13-23;2*2-1(3,4)5;/h3-8,10-13,20-21H,9,14-19H2,1-2H3;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate?
copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate has a molecular weight of 707.03 g/mol, XLogP of -6.59, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;N,N'-bis[(1-benzyltriazol-4-yl)methyl]-N,N'-dimethylpropane-1,3-diamine;diperchlorate is sourced from PubChem (CID 139176685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).