pentaazanium;pentaborate;octahydrate

H36B5N5O23-10 — CID 57347063

IUPACpentaazanium;pentaborate;octahydrate
SMILESO.O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/5BO3.5H3N.8H2O/c5*2-1(3)4;;;;;;;;;;;;;/h;;;;;5*1H3;8*1H2/q5*-3;;;;;;;;;;;;;/p+5
InChIKeyQFQMJNIXPDRQPJ-UHFFFAOYSA-S
MW528.36 g/mol
LogP-24.46
Rot. Bonds

About pentaazanium;pentaborate;octahydrate

pentaazanium;pentaborate;octahydrate (PubChem CID 57347063) has the molecular formula H36B5N5O23-10 and a molecular weight of 528.36 g/mol. Its IUPAC name is pentaazanium;pentaborate;octahydrate.

Molecular Properties

Compound Namepentaazanium;pentaborate;octahydrate
PubChem CID57347063
Molecular FormulaH36B5N5O23-10
Molecular Weight528.36 g/mol
Exact Mass529.23
IUPAC Namepentaazanium;pentaborate;octahydrate
SMILESO.O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/5BO3.5H3N.8H2O/c5*2-1(3)4;;;;;;;;;;;;;/h;;;;;5*1H3;8*1H2/q5*-3;;;;;;;;;;;;;/p+5
InChIKeyQFQMJNIXPDRQPJ-UHFFFAOYSA-S
XLogP-24.46
TPSA780.40 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 5-24.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

tetraborate;pentahydrate
CID 18463322
trisodium;borate;trihydrate
CID 141011813
azanium;titanium(2+);borate
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dodecasodium;tetraborate;decahydrate
CID 86618040
tris(barium(2+));diborate;dihydrate
CID 157172386
magnesium;sodium;borate;hydrate
CID 173077041
calcium;lanthanum(3+);borate;hydrate
CID 172832291
dibismuth diborate
CID 159089298
trisulfanium;borate
CID 22561123
dialuminum diborate
CID 22359065
tetrakis(ytterbium(3+));tetraborate
CID 158376786
hexamagnesium;tetraborate
CID 19981642

Frequently Asked Questions

What is the IUPAC name of pentaazanium;pentaborate;octahydrate?
The IUPAC name of pentaazanium;pentaborate;octahydrate (CID 57347063) is pentaazanium;pentaborate;octahydrate.
What is the SMILES notation for pentaazanium;pentaborate;octahydrate?
The canonical SMILES for pentaazanium;pentaborate;octahydrate is O.O.O.O.O.O.O.O.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of pentaazanium;pentaborate;octahydrate?
The InChIKey is QFQMJNIXPDRQPJ-UHFFFAOYSA-S. The full InChI is InChI=1S/5BO3.5H3N.8H2O/c5*2-1(3)4;;;;;;;;;;;;;/h;;;;;5*1H3;8*1H2/q5*-3;;;;;;;;;;;;;/p+5.
What are the key properties of pentaazanium;pentaborate;octahydrate?
pentaazanium;pentaborate;octahydrate has a molecular weight of 528.36 g/mol, XLogP of -24.46, 0 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for pentaazanium;pentaborate;octahydrate is sourced from PubChem (CID 57347063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).