octakis(3-aminopropane-1,1-diol);manganese;dihydrate

C24H76Mn4N8O18 — CID 5243006

IUPACoctakis(3-aminopropane-1,1-diol);manganese;dihydrate
SMILESNCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.O.O.[Mn].[Mn].[Mn].[Mn]
InChIInChI=1S/8C3H9NO2.4Mn.2H2O/c8*4-2-1-3(5)6;;;;;;/h8*3,5-6H,1-2,4H2;;;;;2*1H2
InChIKeyNICNLJAJORXHJB-UHFFFAOYSA-N
MW984.66 g/mol
LogP-12.49
Rot. Bonds16

About octakis(3-aminopropane-1,1-diol);manganese;dihydrate

octakis(3-aminopropane-1,1-diol);manganese;dihydrate (PubChem CID 5243006) has the molecular formula C24H76Mn4N8O18 and a molecular weight of 984.66 g/mol. Its IUPAC name is octakis(3-aminopropane-1,1-diol);manganese;dihydrate.

Molecular Properties

Compound Nameoctakis(3-aminopropane-1,1-diol);manganese;dihydrate
PubChem CID5243006
Molecular FormulaC24H76Mn4N8O18
Molecular Weight984.66 g/mol
Exact Mass984.28
IUPAC Nameoctakis(3-aminopropane-1,1-diol);manganese;dihydrate
SMILESNCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.O.O.[Mn].[Mn].[Mn].[Mn]
InChIInChI=1S/8C3H9NO2.4Mn.2H2O/c8*4-2-1-3(5)6;;;;;;/h8*3,5-6H,1-2,4H2;;;;;2*1H2
InChIKeyNICNLJAJORXHJB-UHFFFAOYSA-N
XLogP-12.49
TPSA594.84 Ų
H-Bond Donors24
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.66
LogP ≤ 5-12.49
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octakis(3-aminopropane-1,1-diol);manganese;dihydrate?
The IUPAC name of octakis(3-aminopropane-1,1-diol);manganese;dihydrate (CID 5243006) is octakis(3-aminopropane-1,1-diol);manganese;dihydrate.
What is the SMILES notation for octakis(3-aminopropane-1,1-diol);manganese;dihydrate?
The canonical SMILES for octakis(3-aminopropane-1,1-diol);manganese;dihydrate is NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.NCCC(O)O.O.O.[Mn].[Mn].[Mn].[Mn].
What is the InChIKey of octakis(3-aminopropane-1,1-diol);manganese;dihydrate?
The InChIKey is NICNLJAJORXHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/8C3H9NO2.4Mn.2H2O/c8*4-2-1-3(5)6;;;;;;/h8*3,5-6H,1-2,4H2;;;;;2*1H2.
What are the key properties of octakis(3-aminopropane-1,1-diol);manganese;dihydrate?
octakis(3-aminopropane-1,1-diol);manganese;dihydrate has a molecular weight of 984.66 g/mol, XLogP of -12.49, 16 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(3-aminopropane-1,1-diol);manganese;dihydrate is sourced from PubChem (CID 5243006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).