copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate

C5H26CuN2O14S2 — CID 71529775

IUPACcopper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate
SMILESC[C@H]1CNCCN1.O.O.O.O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Cu+2]
InChIInChI=1S/C5H12N2.Cu.2H2O4S.6H2O/c1-5-4-6-2-3-7-5;;2*1-5(2,3)4;;;;;;/h5-7H,2-4H2,1H3;;2*(H2,1,2,3,4);6*1H2/q;+2;;;;;;;;/p-2/t5-;;;;;;;;;/m0........./s1
InChIKeyWGGUMQJDRLAEGO-KHCBCYIHSA-L
MW465.94 g/mol
LogP-7.37
Rot. Bonds

About copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate

copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate (PubChem CID 71529775) has the molecular formula C5H26CuN2O14S2 and a molecular weight of 465.94 g/mol. Its IUPAC name is copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate.

Molecular Properties

Compound Namecopper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate
PubChem CID71529775
Molecular FormulaC5H26CuN2O14S2
Molecular Weight465.94 g/mol
Exact Mass465.01
IUPAC Namecopper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate
SMILESC[C@H]1CNCCN1.O.O.O.O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Cu+2]
InChIInChI=1S/C5H12N2.Cu.2H2O4S.6H2O/c1-5-4-6-2-3-7-5;;2*1-5(2,3)4;;;;;;/h5-7H,2-4H2,1H3;;2*(H2,1,2,3,4);6*1H2/q;+2;;;;;;;;/p-2/t5-;;;;;;;;;/m0........./s1
InChIKeyWGGUMQJDRLAEGO-KHCBCYIHSA-L
XLogP-7.37
TPSA367.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 5-7.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate?
The IUPAC name of copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate (CID 71529775) is copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate.
What is the SMILES notation for copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate?
The canonical SMILES for copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate is C[C@H]1CNCCN1.O.O.O.O.O.O.O=S(=O)([O-])O.O=S(=O)([O-])O.[Cu+2].
What is the InChIKey of copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate?
The InChIKey is WGGUMQJDRLAEGO-KHCBCYIHSA-L. The full InChI is InChI=1S/C5H12N2.Cu.2H2O4S.6H2O/c1-5-4-6-2-3-7-5;;2*1-5(2,3)4;;;;;;/h5-7H,2-4H2,1H3;;2*(H2,1,2,3,4);6*1H2/q;+2;;;;;;;;/p-2/t5-;;;;;;;;;/m0........./s1.
What are the key properties of copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate?
copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate has a molecular weight of 465.94 g/mol, XLogP of -7.37, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper;hydrogen sulfate;(2S)-2-methylpiperazine;hexahydrate is sourced from PubChem (CID 71529775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).