tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate

C34H46Cu3N10O20 — CID 139083892

IUPACtricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESNCCN.NCCN.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[Cu+2].[NH3+]CC[NH3+]
InChIInChI=1S/4C7H5NO4.3C2H8N2.3Cu.4H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;3*3-1-2-4;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);3*1-4H2;;;;4*1H2/q;;;;;;;3*+2;;;;/p-6
InChIKeyBTCFVMZXXOZORX-UHFFFAOYSA-H
MW1105.43 g/mol
LogP-16.79
Rot. Bonds11

About tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate

tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate (PubChem CID 139083892) has the molecular formula C34H46Cu3N10O20 and a molecular weight of 1105.43 g/mol. Its IUPAC name is tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate.

Molecular Properties

Compound Nametricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate
PubChem CID139083892
Molecular FormulaC34H46Cu3N10O20
Molecular Weight1105.43 g/mol
Exact Mass1103.08
IUPAC Nametricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate
SMILESNCCN.NCCN.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[Cu+2].[NH3+]CC[NH3+]
InChIInChI=1S/4C7H5NO4.3C2H8N2.3Cu.4H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;3*3-1-2-4;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);3*1-4H2;;;;4*1H2/q;;;;;;;3*+2;;;;/p-6
InChIKeyBTCFVMZXXOZORX-UHFFFAOYSA-H
XLogP-16.79
TPSA657.96 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.43
LogP ≤ 5-16.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate?
The IUPAC name of tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate (CID 139083892) is tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate.
What is the SMILES notation for tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate?
The canonical SMILES for tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate is NCCN.NCCN.O.O.O.O.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.O=C([O-])c1cccc(C(=O)[O-])n1.[Cu+2].[Cu+2].[Cu+2].[NH3+]CC[NH3+].
What is the InChIKey of tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate?
The InChIKey is BTCFVMZXXOZORX-UHFFFAOYSA-H. The full InChI is InChI=1S/4C7H5NO4.3C2H8N2.3Cu.4H2O/c4*9-6(10)4-2-1-3-5(8-4)7(11)12;3*3-1-2-4;;;;;;;/h4*1-3H,(H,9,10)(H,11,12);3*1-4H2;;;;4*1H2/q;;;;;;;3*+2;;;;/p-6.
What are the key properties of tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate?
tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate has a molecular weight of 1105.43 g/mol, XLogP of -16.79, 11 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate is sourced from PubChem (CID 139083892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).