neodymium;bis(octane);phosphoric acid

C16H37NdO4P-2 — CID 174405180

IUPACneodymium;bis(octane);phosphoric acid
SMILESO=P(O)(O)O.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Nd]
InChIInChI=1S/2C8H17.Nd.H3O4P/c2*1-3-5-7-8-6-4-2;;1-5(2,3)4/h2*1,3-8H2,2H3;;(H3,1,2,3,4)/q2*-1;;
InChIKeyNYDPDOVRXPNPFD-UHFFFAOYSA-N
MW468.68 g/mol
LogP5.43
Rot. Bonds10

About neodymium;bis(octane);phosphoric acid

neodymium;bis(octane);phosphoric acid (PubChem CID 174405180) has the molecular formula C16H37NdO4P-2 and a molecular weight of 468.68 g/mol. Its IUPAC name is neodymium;bis(octane);phosphoric acid.

Molecular Properties

Compound Nameneodymium;bis(octane);phosphoric acid
PubChem CID174405180
Molecular FormulaC16H37NdO4P-2
Molecular Weight468.68 g/mol
Exact Mass466.15
IUPAC Nameneodymium;bis(octane);phosphoric acid
SMILESO=P(O)(O)O.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Nd]
InChIInChI=1S/2C8H17.Nd.H3O4P/c2*1-3-5-7-8-6-4-2;;1-5(2,3)4/h2*1,3-8H2,2H3;;(H3,1,2,3,4)/q2*-1;;
InChIKeyNYDPDOVRXPNPFD-UHFFFAOYSA-N
XLogP5.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis(hexane);neodymium;phosphoric acid
CID 159368892
magnesium;dodecane;phosphoric acid
CID 173337658
hexadecane;phosphoric acid;zinc
CID 87392873
sodium;phosphoric acid;tridecane
CID 162219181
cadmium;octadecane;phosphoric acid
CID 174848496
dodecane;phosphoric acid
CID 88801558
copper;dodecane;phosphate
CID 175065240
trizinc;tris(dodecane);phosphate
CID 159186439
bis(decane);oxomolybdenum;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 174574861
heptadecane
CID 156905849
octane;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
CID 174708790
bis(dodecane);molybdenum(2+);bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 175245259

Frequently Asked Questions

What is the IUPAC name of neodymium;bis(octane);phosphoric acid?
The IUPAC name of neodymium;bis(octane);phosphoric acid (CID 174405180) is neodymium;bis(octane);phosphoric acid.
What is the SMILES notation for neodymium;bis(octane);phosphoric acid?
The canonical SMILES for neodymium;bis(octane);phosphoric acid is O=P(O)(O)O.[CH2-]CCCCCCC.[CH2-]CCCCCCC.[Nd].
What is the InChIKey of neodymium;bis(octane);phosphoric acid?
The InChIKey is NYDPDOVRXPNPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H17.Nd.H3O4P/c2*1-3-5-7-8-6-4-2;;1-5(2,3)4/h2*1,3-8H2,2H3;;(H3,1,2,3,4)/q2*-1;;.
What are the key properties of neodymium;bis(octane);phosphoric acid?
neodymium;bis(octane);phosphoric acid has a molecular weight of 468.68 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium;bis(octane);phosphoric acid is sourced from PubChem (CID 174405180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).