sodium;tetrabutylazanium;bis(triacetyloxyboranuide)

C28H56B2NNaO12 — CID 159526645

IUPACsodium;tetrabutylazanium;bis(triacetyloxyboranuide)
SMILESCC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCCC[N+](CCCC)(CCCC)CCCC.[Na+]
InChIInChI=1S/C16H36N.2C6H10BO6.Na/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-4(8)11-7(12-5(2)9)13-6(3)10;/h5-16H2,1-4H3;2*7H,1-3H3;/q+1;2*-1;+1
InChIKeyMCLVFQYMIVRQCY-UHFFFAOYSA-N
MW643.37 g/mol
LogP0.79
Rot. Bonds18

About sodium;tetrabutylazanium;bis(triacetyloxyboranuide)

sodium;tetrabutylazanium;bis(triacetyloxyboranuide) (PubChem CID 159526645) has the molecular formula C28H56B2NNaO12 and a molecular weight of 643.37 g/mol. Its IUPAC name is sodium;tetrabutylazanium;bis(triacetyloxyboranuide).

Molecular Properties

Compound Namesodium;tetrabutylazanium;bis(triacetyloxyboranuide)
PubChem CID159526645
Molecular FormulaC28H56B2NNaO12
Molecular Weight643.37 g/mol
Exact Mass643.39
IUPAC Namesodium;tetrabutylazanium;bis(triacetyloxyboranuide)
SMILESCC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCCC[N+](CCCC)(CCCC)CCCC.[Na+]
InChIInChI=1S/C16H36N.2C6H10BO6.Na/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-4(8)11-7(12-5(2)9)13-6(3)10;/h5-16H2,1-4H3;2*7H,1-3H3;/q+1;2*-1;+1
InChIKeyMCLVFQYMIVRQCY-UHFFFAOYSA-N
XLogP0.79
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.37
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

tetrabutylazanium;urea;bromide
CID 158111645
sodium;carbonic acid;hydride;tetrabutylazanium;hydrobromide
CID 173184972
bis(tetrabutylazanium);carbonate
CID 14746847
tributyl(dodecyl)azanium bromide
CID 19858509
dibutyl(dihexadecyl)azanium bromide
CID 87776722
tributyl(octacosyl)azanium bromide
CID 153322850
tetrabutylazanium;pentahydrate
CID 173386676
tetrabutylazanium hydroxide
CID 2723671
dodecane;tetrabutylazanium
CID 173225937
butyl(tripentyl)azanium
CID 14022644
pentanedioic acid;tetrabutylazanium
CID 87067487
ethanol;tetrabutylazanium;chloride
CID 175552872

Frequently Asked Questions

What is the IUPAC name of sodium;tetrabutylazanium;bis(triacetyloxyboranuide)?
The IUPAC name of sodium;tetrabutylazanium;bis(triacetyloxyboranuide) (CID 159526645) is sodium;tetrabutylazanium;bis(triacetyloxyboranuide).
What is the SMILES notation for sodium;tetrabutylazanium;bis(triacetyloxyboranuide)?
The canonical SMILES for sodium;tetrabutylazanium;bis(triacetyloxyboranuide) is CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CCCC[N+](CCCC)(CCCC)CCCC.[Na+].
What is the InChIKey of sodium;tetrabutylazanium;bis(triacetyloxyboranuide)?
The InChIKey is MCLVFQYMIVRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N.2C6H10BO6.Na/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*1-4(8)11-7(12-5(2)9)13-6(3)10;/h5-16H2,1-4H3;2*7H,1-3H3;/q+1;2*-1;+1.
What are the key properties of sodium;tetrabutylazanium;bis(triacetyloxyboranuide)?
sodium;tetrabutylazanium;bis(triacetyloxyboranuide) has a molecular weight of 643.37 g/mol, XLogP of 0.79, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tetrabutylazanium;bis(triacetyloxyboranuide) is sourced from PubChem (CID 159526645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).