disodium bis(triacetyloxyboranuide)

C12H20B2Na2O12 — CID 158744118

IUPACdisodium bis(triacetyloxyboranuide)
SMILESCC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].[Na+]
InChIInChI=1S/2C6H10BO6.2Na/c2*1-4(8)11-7(12-5(2)9)13-6(3)10;;/h2*7H,1-3H3;;/q2*-1;2*+1
InChIKeyIMQZOVYJPANKBI-UHFFFAOYSA-N
MW423.88 g/mol
LogP-7.21
Rot. Bonds6

About disodium bis(triacetyloxyboranuide)

disodium bis(triacetyloxyboranuide) (PubChem CID 158744118) has the molecular formula C12H20B2Na2O12 and a molecular weight of 423.88 g/mol. Its IUPAC name is disodium bis(triacetyloxyboranuide).

Molecular Properties

Compound Namedisodium bis(triacetyloxyboranuide)
PubChem CID158744118
Molecular FormulaC12H20B2Na2O12
Molecular Weight423.88 g/mol
Exact Mass424.09
IUPAC Namedisodium bis(triacetyloxyboranuide)
SMILESCC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].[Na+]
InChIInChI=1S/2C6H10BO6.2Na/c2*1-4(8)11-7(12-5(2)9)13-6(3)10;;/h2*7H,1-3H3;;/q2*-1;2*+1
InChIKeyIMQZOVYJPANKBI-UHFFFAOYSA-N
XLogP-7.21
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.88
LogP ≤ 5-7.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze disodium bis(triacetyloxyboranuide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

magnesium bis(triacetyloxyboranuide)
CID 161352843
sodium;N,N-dimethylpropanamide;triacetyloxyboranuide
CID 175843123
sodium;tetrabutylazanium;bis(triacetyloxyboranuide)
CID 159526645
sodium;ethaneperoxoic acid;bromide
CID 175568504
sodium tert-butyl acetate
CID 22391906
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
methyl acetate;ruthenium
CID 160799101
bis(cadmium(2+));acetate;bromide
CID 172734045
sodium;ethaneperoxoic acid;acetate
CID 87103299
tert-butyl acetate
CID 159704758
sodium;hydride;iodo acetate;trihydrate
CID 174829921
sodium;amino acetate;hydride;hydrochloride
CID 174988291

Frequently Asked Questions

What is the IUPAC name of disodium bis(triacetyloxyboranuide)?
The IUPAC name of disodium bis(triacetyloxyboranuide) (CID 158744118) is disodium bis(triacetyloxyboranuide).
What is the SMILES notation for disodium bis(triacetyloxyboranuide)?
The canonical SMILES for disodium bis(triacetyloxyboranuide) is CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].[Na+].
What is the InChIKey of disodium bis(triacetyloxyboranuide)?
The InChIKey is IMQZOVYJPANKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H10BO6.2Na/c2*1-4(8)11-7(12-5(2)9)13-6(3)10;;/h2*7H,1-3H3;;/q2*-1;2*+1.
What are the key properties of disodium bis(triacetyloxyboranuide)?
disodium bis(triacetyloxyboranuide) has a molecular weight of 423.88 g/mol, XLogP of -7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(triacetyloxyboranuide) is sourced from PubChem (CID 158744118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).