magnesium bis(triacetyloxyboranuide)

C12H20B2MgO12 — CID 161352843

IUPACmagnesium bis(triacetyloxyboranuide)
SMILESCC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Mg+2]
InChIInChI=1S/2C6H10BO6.Mg/c2*1-4(8)11-7(12-5(2)9)13-6(3)10;/h2*7H,1-3H3;/q2*-1;+2
InChIKeyVODMFDCXTSRWIX-UHFFFAOYSA-N
MW402.21 g/mol
LogP-1.60
Rot. Bonds6

About magnesium bis(triacetyloxyboranuide)

magnesium bis(triacetyloxyboranuide) (PubChem CID 161352843) has the molecular formula C12H20B2MgO12 and a molecular weight of 402.21 g/mol. Its IUPAC name is magnesium bis(triacetyloxyboranuide).

Molecular Properties

Compound Namemagnesium bis(triacetyloxyboranuide)
PubChem CID161352843
Molecular FormulaC12H20B2MgO12
Molecular Weight402.21 g/mol
Exact Mass402.10
IUPAC Namemagnesium bis(triacetyloxyboranuide)
SMILESCC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Mg+2]
InChIInChI=1S/2C6H10BO6.Mg/c2*1-4(8)11-7(12-5(2)9)13-6(3)10;/h2*7H,1-3H3;/q2*-1;+2
InChIKeyVODMFDCXTSRWIX-UHFFFAOYSA-N
XLogP-1.60
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.21
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(triacetyloxyboranuide)
CID 158744118
sodium;N,N-dimethylpropanamide;triacetyloxyboranuide
CID 175843123
sodium;tetrabutylazanium;bis(triacetyloxyboranuide)
CID 159526645
sodium;ethaneperoxoic acid;bromide
CID 175568504
magnesium;amino acetate;hydride
CID 173289469
dimagnesium;acetyl acetate;hydride;tetrahydrate
CID 174549676
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
bis(cadmium(2+));acetate;bromide
CID 172734045
methyl acetate;ruthenium
CID 160799101
tert-butyl acetate
CID 159704758
acetic acid;ruthenium
CID 175502908
(1,1,2-trichloro-2-oxoethyl) acetate
CID 20560520

Frequently Asked Questions

What is the IUPAC name of magnesium bis(triacetyloxyboranuide)?
The IUPAC name of magnesium bis(triacetyloxyboranuide) (CID 161352843) is magnesium bis(triacetyloxyboranuide).
What is the SMILES notation for magnesium bis(triacetyloxyboranuide)?
The canonical SMILES for magnesium bis(triacetyloxyboranuide) is CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Mg+2].
What is the InChIKey of magnesium bis(triacetyloxyboranuide)?
The InChIKey is VODMFDCXTSRWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10BO6.Mg/c2*1-4(8)11-7(12-5(2)9)13-6(3)10;/h2*7H,1-3H3;/q2*-1;+2.
What are the key properties of magnesium bis(triacetyloxyboranuide)?
magnesium bis(triacetyloxyboranuide) has a molecular weight of 402.21 g/mol, XLogP of -1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis(triacetyloxyboranuide) is sourced from PubChem (CID 161352843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).