cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)

C34H46CoN6O8 — CID 139207081

IUPACcobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.[Co]
InChIInChI=1S/2C12H16N3O2.2C5H8O2.Co/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;2*1-4(6)3-5(2)7;/h2*5-8H,1-4H3;2*3,6H,1-2H3;/q2*+1;;;/p-2/b;;2*4-3-;
InChIKeyLTIPREPJKGHIPD-DERJAXIWSA-L
MW725.71 g/mol
LogP3.05
Rot. Bonds4

About cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)

cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide) (PubChem CID 139207081) has the molecular formula C34H46CoN6O8 and a molecular weight of 725.71 g/mol. Its IUPAC name is cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide).

Molecular Properties

Compound Namecobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)
PubChem CID139207081
Molecular FormulaC34H46CoN6O8
Molecular Weight725.71 g/mol
Exact Mass725.27
IUPAC Namecobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.[Co]
InChIInChI=1S/2C12H16N3O2.2C5H8O2.Co/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;2*1-4(6)3-5(2)7;/h2*5-8H,1-4H3;2*3,6H,1-2H3;/q2*+1;;;/p-2/b;;2*4-3-;
InChIKeyLTIPREPJKGHIPD-DERJAXIWSA-L
XLogP3.05
TPSA198.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500725.71
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)?
The IUPAC name of cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide) (CID 139207081) is cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide).
What is the SMILES notation for cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)?
The canonical SMILES for cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.CC1(C)[N+](=O)C(c2ccncc2)=[N+]([O-])C1(C)C.[Co].
What is the InChIKey of cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)?
The InChIKey is LTIPREPJKGHIPD-DERJAXIWSA-L. The full InChI is InChI=1S/2C12H16N3O2.2C5H8O2.Co/c2*1-11(2)12(3,4)15(17)10(14(11)16)9-5-7-13-8-6-9;2*1-4(6)3-5(2)7;/h2*5-8H,1-4H3;2*3,6H,1-2H3;/q2*+1;;;/p-2/b;;2*4-3-;.
What are the key properties of cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide)?
cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide) has a molecular weight of 725.71 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;bis((Z)-4-oxopent-2-en-2-olate);bis(4,4,5,5-tetramethyl-3-oxido-2-pyridin-4-ylimidazole-1,3-diium 1-oxide) is sourced from PubChem (CID 139207081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).