sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane

C20H48B2NNaO8 — CID 139124520

IUPACsodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane
SMILESC1CCOC1.C1CCOC1.C1COCCOCCOCCOCCOCCO1.[BH3-][NH2+][BH3-].[Na+]
InChIInChI=1S/C12H24O6.2C4H8O.B2H8N.Na/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*1-2-4-5-3-1;1-3-2;/h1-12H2;2*1-4H2;3H2,1-2H3;/q;;;-1;+1
InChIKeyVEJHVURXFPQVME-UHFFFAOYSA-N
MW475.22 g/mol
LogP-5.19
Rot. Bonds

About sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane

sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane (PubChem CID 139124520) has the molecular formula C20H48B2NNaO8 and a molecular weight of 475.22 g/mol. Its IUPAC name is sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane.

Molecular Properties

Compound Namesodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane
PubChem CID139124520
Molecular FormulaC20H48B2NNaO8
Molecular Weight475.22 g/mol
Exact Mass475.35
IUPAC Namesodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane
SMILESC1CCOC1.C1CCOC1.C1COCCOCCOCCOCCOCCO1.[BH3-][NH2+][BH3-].[Na+]
InChIInChI=1S/C12H24O6.2C4H8O.B2H8N.Na/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*1-2-4-5-3-1;1-3-2;/h1-12H2;2*1-4H2;3H2,1-2H3;/q;;;-1;+1
InChIKeyVEJHVURXFPQVME-UHFFFAOYSA-N
XLogP-5.19
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.22
LogP ≤ 5-5.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4,7-trioxacyclotridecane
CID 118017817
potassium;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane
CID 5232581
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
diazanium;borane;boranylboranuide;bis(1,4,7,10,13,16-hexaoxacyclooctadecane);oxolane
CID 139135638
1,5,10,14-tetraoxacyclooctadecane
CID 57048709
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
manganese;oxolane
CID 70504486
cyclobutane;oxolane
CID 158733546
oxacyclotetracosane
CID 57108486
oxacycloheptadecane
CID 22011753

Frequently Asked Questions

What is the IUPAC name of sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane?
The IUPAC name of sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane (CID 139124520) is sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane.
What is the SMILES notation for sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane?
The canonical SMILES for sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane is C1CCOC1.C1CCOC1.C1COCCOCCOCCOCCOCCO1.[BH3-][NH2+][BH3-].[Na+].
What is the InChIKey of sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane?
The InChIKey is VEJHVURXFPQVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O6.2C4H8O.B2H8N.Na/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13-1;2*1-2-4-5-3-1;1-3-2;/h1-12H2;2*1-4H2;3H2,1-2H3;/q;;;-1;+1.
What are the key properties of sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane?
sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane has a molecular weight of 475.22 g/mol, XLogP of -5.19, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(boranuidylazaniumyl)boranuide;1,4,7,10,13,16-hexaoxacyclooctadecane;oxolane is sourced from PubChem (CID 139124520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).