About bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide
bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide (PubChem CID 6395716) has the molecular formula C54H74Cu2N8O2+2
and a molecular weight of 994.33 g/mol. Its IUPAC name is bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide.
Molecular Properties
| Compound Name | bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide |
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| PubChem CID | 6395716 |
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| Molecular Formula | C54H74Cu2N8O2+2 |
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| Molecular Weight | 994.33 g/mol |
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| Exact Mass | 992.45 |
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| IUPAC Name | bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide |
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| SMILES | OO.[Cu+].[Cu+].c1ccc(CNCCN(CCNCc2ccccc2)CCNCc2ccccc2)cc1.c1ccc(CNCCN(CCNCc2ccccc2)CCNCc2ccccc2)cc1 |
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| InChI | InChI=1S/2C27H36N4.2Cu.H2O2/c2*1-4-10-25(11-5-1)22-28-16-19-31(20-17-29-23-26-12-6-2-7-13-26)21-18-30-24-27-14-8-3-9-15-27;;;1-2/h2*1-15,28-30H,16-24H2;;;1-2H/q;;2*+1; |
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| InChIKey | XWSCYPZWOPNFHJ-UHFFFAOYSA-N |
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| XLogP | 7.33 |
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| TPSA | 119.12 Ų |
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| H-Bond Donors | 8 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 994.33 |
| LogP ≤ 5 | 7.33 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide?
The IUPAC name of bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide (CID 6395716) is bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide.
What is the SMILES notation for bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide?
The canonical SMILES for bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide is OO.[Cu+].[Cu+].c1ccc(CNCCN(CCNCc2ccccc2)CCNCc2ccccc2)cc1.c1ccc(CNCCN(CCNCc2ccccc2)CCNCc2ccccc2)cc1.
What is the InChIKey of bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide?
The InChIKey is XWSCYPZWOPNFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H36N4.2Cu.H2O2/c2*1-4-10-25(11-5-1)22-28-16-19-31(20-17-29-23-26-12-6-2-7-13-26)21-18-30-24-27-14-8-3-9-15-27;;;1-2/h2*1-15,28-30H,16-24H2;;;1-2H/q;;2*+1;.
What are the key properties of bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide?
bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide has a molecular weight of 994.33 g/mol, XLogP of 7.33, 30 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-N',N'-bis[2-(benzylamino)ethyl]ethane-1,2-diamine);bis(copper(1+));hydrogen peroxide is sourced from PubChem (CID 6395716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).