dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate

C50H36Cl2Cu2N12O14 — CID 139059516

IUPACdicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate
SMILESNCC/N=C([O-])/C([O-])=N/CCN.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C11H6N2O.C6H14N4O2.2ClHO4.2Cu/c4*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;7-1-3-9-5(11)6(12)10-4-2-8;2*2-1(3,4)5;;/h4*1-6H;1-4,7-8H2,(H,9,11)(H,10,12);2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4
InChIKeyVDDOHSMKFKHYHS-UHFFFAOYSA-J
MW1226.91 g/mol
LogP-6.34
Rot. Bonds4

About dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate

dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate (PubChem CID 139059516) has the molecular formula C50H36Cl2Cu2N12O14 and a molecular weight of 1226.91 g/mol. Its IUPAC name is dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate.

Molecular Properties

Compound Namedicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate
PubChem CID139059516
Molecular FormulaC50H36Cl2Cu2N12O14
Molecular Weight1226.91 g/mol
Exact Mass1224.04
IUPAC Namedicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate
SMILESNCC/N=C([O-])/C([O-])=N/CCN.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C11H6N2O.C6H14N4O2.2ClHO4.2Cu/c4*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;7-1-3-9-5(11)6(12)10-4-2-8;2*2-1(3,4)5;;/h4*1-6H;1-4,7-8H2,(H,9,11)(H,10,12);2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4
InChIKeyVDDOHSMKFKHYHS-UHFFFAOYSA-J
XLogP-6.34
TPSA478.76 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.91
LogP ≤ 5-6.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate?
The IUPAC name of dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate (CID 139059516) is dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate.
What is the SMILES notation for dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate?
The canonical SMILES for dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate is NCC/N=C([O-])/C([O-])=N/CCN.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.O=C1c2cccnc2-c2ncccc21.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate?
The InChIKey is VDDOHSMKFKHYHS-UHFFFAOYSA-J. The full InChI is InChI=1S/4C11H6N2O.C6H14N4O2.2ClHO4.2Cu/c4*14-11-7-3-1-5-12-9(7)10-8(11)4-2-6-13-10;7-1-3-9-5(11)6(12)10-4-2-8;2*2-1(3,4)5;;/h4*1-6H;1-4,7-8H2,(H,9,11)(H,10,12);2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4.
What are the key properties of dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate?
dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate has a molecular weight of 1226.91 g/mol, XLogP of -6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;N,N'-bis(2-aminoethyl)ethanediimidate;tetrakis(3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-one);diperchlorate is sourced from PubChem (CID 139059516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).