copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate

C20H21CuN3O4S — CID 139131107

IUPACcopper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate
SMILESCc1cccc(C(C)(c2cccc(C)n2)c2cccc(C)n2)n1.O=S(=O)([O-])[O-].[Cu+2]
InChIInChI=1S/C20H21N3.Cu.H2O4S/c1-14-8-5-11-17(21-14)20(4,18-12-6-9-15(2)22-18)19-13-7-10-16(3)23-19;;1-5(2,3)4/h5-13H,1-4H3;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyDEEHXFBLVQNKTK-UHFFFAOYSA-L
MW463.02 g/mol
LogP2.81
Rot. Bonds3

About copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate

copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate (PubChem CID 139131107) has the molecular formula C20H21CuN3O4S and a molecular weight of 463.02 g/mol. Its IUPAC name is copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate.

Molecular Properties

Compound Namecopper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate
PubChem CID139131107
Molecular FormulaC20H21CuN3O4S
Molecular Weight463.02 g/mol
Exact Mass462.05
IUPAC Namecopper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate
SMILESCc1cccc(C(C)(c2cccc(C)n2)c2cccc(C)n2)n1.O=S(=O)([O-])[O-].[Cu+2]
InChIInChI=1S/C20H21N3.Cu.H2O4S/c1-14-8-5-11-17(21-14)20(4,18-12-6-9-15(2)22-18)19-13-7-10-16(3)23-19;;1-5(2,3)4/h5-13H,1-4H3;;(H2,1,2,3,4)/q;+2;/p-2
InChIKeyDEEHXFBLVQNKTK-UHFFFAOYSA-L
XLogP2.81
TPSA118.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.02
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate?
The IUPAC name of copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate (CID 139131107) is copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate.
What is the SMILES notation for copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate?
The canonical SMILES for copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate is Cc1cccc(C(C)(c2cccc(C)n2)c2cccc(C)n2)n1.O=S(=O)([O-])[O-].[Cu+2].
What is the InChIKey of copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate?
The InChIKey is DEEHXFBLVQNKTK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21N3.Cu.H2O4S/c1-14-8-5-11-17(21-14)20(4,18-12-6-9-15(2)22-18)19-13-7-10-16(3)23-19;;1-5(2,3)4/h5-13H,1-4H3;;(H2,1,2,3,4)/q;+2;/p-2.
What are the key properties of copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate?
copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate has a molecular weight of 463.02 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-[1,1-bis(6-methyl-2-pyridinyl)ethyl]-6-methylpyridine;sulfate is sourced from PubChem (CID 139131107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).