[2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)

C15H39IrN3O2P3+6 — CID 6383581

IUPAC[2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)
SMILESC[PH+](C)C.C[PH+](C)C.C[PH+](C)C.[Ir+3].[NH-]C(Cc1cnc[nH]1)C(=O)[OH2+]
InChIInChI=1S/C6H8N3O2.3C3H9P.Ir/c7-5(6(10)11)1-4-2-8-3-9-4;3*1-4(2)3;/h2-3,5,7H,1H2,(H,8,9)(H,10,11);3*1-3H3;/q-1;;;;+3/p+4
InChIKeyYQYHTYLWXLQKRD-UHFFFAOYSA-R
MW578.64 g/mol
LogP2.89
Rot. Bonds3

About [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)

[2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium) (PubChem CID 6383581) has the molecular formula C15H39IrN3O2P3+6 and a molecular weight of 578.64 g/mol. Its IUPAC name is [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium).

Molecular Properties

Compound Name[2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)
PubChem CID6383581
Molecular FormulaC15H39IrN3O2P3+6
Molecular Weight578.64 g/mol
Exact Mass579.19
IUPAC Name[2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)
SMILESC[PH+](C)C.C[PH+](C)C.C[PH+](C)C.[Ir+3].[NH-]C(Cc1cnc[nH]1)C(=O)[OH2+]
InChIInChI=1S/C6H8N3O2.3C3H9P.Ir/c7-5(6(10)11)1-4-2-8-3-9-4;3*1-4(2)3;/h2-3,5,7H,1H2,(H,8,9)(H,10,11);3*1-3H3;/q-1;;;;+3/p+4
InChIKeyYQYHTYLWXLQKRD-UHFFFAOYSA-R
XLogP2.89
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.64
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-azanidyl-3-(1H-imidazol-5-yl)propanoate;iridium(3+);tris(trimethylphosphanium);chloride
CID 6334526
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
CID 86580368
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
3-amino-4-(1H-imidazol-5-yl)butan-2-one;ethane
CID 177242295
CID 59432002
CID 59432002
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-(tetramethyl-λ5-phosphanyl)propan-1-one
CID 173268620
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292
2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
CID 139025365

Frequently Asked Questions

What is the IUPAC name of [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)?
The IUPAC name of [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium) (CID 6383581) is [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium).
What is the SMILES notation for [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)?
The canonical SMILES for [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium) is C[PH+](C)C.C[PH+](C)C.C[PH+](C)C.[Ir+3].[NH-]C(Cc1cnc[nH]1)C(=O)[OH2+].
What is the InChIKey of [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)?
The InChIKey is YQYHTYLWXLQKRD-UHFFFAOYSA-R. The full InChI is InChI=1S/C6H8N3O2.3C3H9P.Ir/c7-5(6(10)11)1-4-2-8-3-9-4;3*1-4(2)3;/h2-3,5,7H,1H2,(H,8,9)(H,10,11);3*1-3H3;/q-1;;;;+3/p+4.
What are the key properties of [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium)?
[2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium) has a molecular weight of 578.64 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1H-imidazol-5-yl)-1-oxoniocarbonylethyl]azanide;iridium(3+);tris(trimethylphosphanium) is sourced from PubChem (CID 6383581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).