butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide

C13H25IrN2O4 — CID 59050561

IUPACbutylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide
SMILESCCC[NH-].O=C/C=C\O.O=C/C=C\O.[CH2-]CCC[NH-].[Ir+3]
InChIInChI=1S/C4H9N.C3H8N.2C3H4O2.Ir/c1-2-3-4-5;1-2-3-4;2*4-2-1-3-5;/h5H,1-4H2;4H,2-3H2,1H3;2*1-4H;/q-2;-1;;;+3/b;;2*2-1-;
InChIKeyDMJLICHPNMWOJY-BFIADXHOSA-N
MW465.57 g/mol
LogP3.61
Rot. Bonds5

About butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide

butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide (PubChem CID 59050561) has the molecular formula C13H25IrN2O4 and a molecular weight of 465.57 g/mol. Its IUPAC name is butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide.

Molecular Properties

Compound Namebutylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide
PubChem CID59050561
Molecular FormulaC13H25IrN2O4
Molecular Weight465.57 g/mol
Exact Mass466.14
IUPAC Namebutylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide
SMILESCCC[NH-].O=C/C=C\O.O=C/C=C\O.[CH2-]CCC[NH-].[Ir+3]
InChIInChI=1S/C4H9N.C3H8N.2C3H4O2.Ir/c1-2-3-4-5;1-2-3-4;2*4-2-1-3-5;/h5H,1-4H2;4H,2-3H2,1H3;2*1-4H;/q-2;-1;;;+3/b;;2*2-1-;
InChIKeyDMJLICHPNMWOJY-BFIADXHOSA-N
XLogP3.61
TPSA122.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-butyltellanylprop-2-enal
CID 11031981
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CID 162691149
butylazanide;yttrium
CID 158455835
butylazanide;nickel(2+)
CID 19849066
ethanol;hafnium;propylazanide
CID 87157076
butylazanide;zirconium
CID 150135597
potassium pentane
CID 23495497
butane;ethanol;zirconium(2+)
CID 11369923
hexane;methanol;zirconium
CID 141397985

Frequently Asked Questions

What is the IUPAC name of butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide?
The IUPAC name of butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide (CID 59050561) is butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide.
What is the SMILES notation for butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide?
The canonical SMILES for butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide is CCC[NH-].O=C/C=C\O.O=C/C=C\O.[CH2-]CCC[NH-].[Ir+3].
What is the InChIKey of butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide?
The InChIKey is DMJLICHPNMWOJY-BFIADXHOSA-N. The full InChI is InChI=1S/C4H9N.C3H8N.2C3H4O2.Ir/c1-2-3-4-5;1-2-3-4;2*4-2-1-3-5;/h5H,1-4H2;4H,2-3H2,1H3;2*1-4H;/q-2;-1;;;+3/b;;2*2-1-;.
What are the key properties of butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide?
butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide has a molecular weight of 465.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butylazanide;bis((Z)-3-hydroxyprop-2-enal);iridium(3+);propylazanide is sourced from PubChem (CID 59050561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).