copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate

C20H34Cl2CuN6O8 — CID 139064910

IUPACcopper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate
SMILESCN1CCN(C)CCN(CCN(C)Cc2nc3ccccc3n2C)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H34N6.2ClHO4.Cu/c1-22-9-10-23(2)12-15-26(14-11-22)16-13-24(3)17-20-21-18-7-5-6-8-19(18)25(20)4;2*2-1(3,4)5;/h5-8H,9-17H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyQTFSEDGHLMKZNI-UHFFFAOYSA-L
MW620.98 g/mol
LogP-8.33
Rot. Bonds5

About copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate

copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate (PubChem CID 139064910) has the molecular formula C20H34Cl2CuN6O8 and a molecular weight of 620.98 g/mol. Its IUPAC name is copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate.

Molecular Properties

Compound Namecopper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate
PubChem CID139064910
Molecular FormulaC20H34Cl2CuN6O8
Molecular Weight620.98 g/mol
Exact Mass619.11
IUPAC Namecopper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate
SMILESCN1CCN(C)CCN(CCN(C)Cc2nc3ccccc3n2C)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H34N6.2ClHO4.Cu/c1-22-9-10-23(2)12-15-26(14-11-22)16-13-24(3)17-20-21-18-7-5-6-8-19(18)25(20)4;2*2-1(3,4)5;/h5-8H,9-17H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyQTFSEDGHLMKZNI-UHFFFAOYSA-L
XLogP-8.33
TPSA215.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.98
LogP ≤ 5-8.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate?
The IUPAC name of copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate (CID 139064910) is copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate.
What is the SMILES notation for copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate?
The canonical SMILES for copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate is CN1CCN(C)CCN(CCN(C)Cc2nc3ccccc3n2C)CC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate?
The InChIKey is QTFSEDGHLMKZNI-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H34N6.2ClHO4.Cu/c1-22-9-10-23(2)12-15-26(14-11-22)16-13-24(3)17-20-21-18-7-5-6-8-19(18)25(20)4;2*2-1(3,4)5;/h5-8H,9-17H2,1-4H3;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate?
copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate has a molecular weight of 620.98 g/mol, XLogP of -8.33, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-(4,7-dimethyl-1,4,7-triazonan-1-yl)-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]ethanamine;diperchlorate is sourced from PubChem (CID 139064910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).