bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate

C17H36N8O2S5U-6 — CID 139137950

IUPACbis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[O-2].[O-2].[U]
InChIInChI=1S/3C4H12N.5CNS.2O.U/c3*1-5(2,3)4;5*2-1-3;;;/h3*1-4H3;;;;;;;;/q3*+1;5*-1;2*-2;
InChIKeyAQGQOOICAWLPSG-UHFFFAOYSA-N
MW782.89 g/mol
LogP4.02
Rot. Bonds

About bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate

bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate (PubChem CID 139137950) has the molecular formula C17H36N8O2S5U-6 and a molecular weight of 782.89 g/mol. Its IUPAC name is bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate.

Molecular Properties

Compound Namebis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate
PubChem CID139137950
Molecular FormulaC17H36N8O2S5U-6
Molecular Weight782.89 g/mol
Exact Mass782.21
IUPAC Namebis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[O-2].[O-2].[U]
InChIInChI=1S/3C4H12N.5CNS.2O.U/c3*1-5(2,3)4;5*2-1-3;;;/h3*1-4H3;;;;;;;;/q3*+1;5*-1;2*-2;
InChIKeyAQGQOOICAWLPSG-UHFFFAOYSA-N
XLogP4.02
TPSA168.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.89
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate?
The IUPAC name of bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate (CID 139137950) is bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate.
What is the SMILES notation for bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate?
The canonical SMILES for bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate is C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[O-2].[O-2].[U].
What is the InChIKey of bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate?
The InChIKey is AQGQOOICAWLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H12N.5CNS.2O.U/c3*1-5(2,3)4;5*2-1-3;;;/h3*1-4H3;;;;;;;;/q3*+1;5*-1;2*-2;.
What are the key properties of bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate?
bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate has a molecular weight of 782.89 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate is sourced from PubChem (CID 139137950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).