hexatriacontan-18-ylphosphonic acid;neodymium

C36H75NdO3P — CID 159988610

IUPAChexatriacontan-18-ylphosphonic acid;neodymium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)P(=O)(O)O.[Nd]
InChIInChI=1S/C36H75O3P.Nd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(40(37,38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36H,3-35H2,1-2H3,(H2,37,38,39);
InChIKeyOGQOZAVVJLMTFP-UHFFFAOYSA-N
MW731.21 g/mol
LogP13.45
Rot. Bonds34

About hexatriacontan-18-ylphosphonic acid;neodymium

hexatriacontan-18-ylphosphonic acid;neodymium (PubChem CID 159988610) has the molecular formula C36H75NdO3P and a molecular weight of 731.21 g/mol. Its IUPAC name is hexatriacontan-18-ylphosphonic acid;neodymium.

Molecular Properties

Compound Namehexatriacontan-18-ylphosphonic acid;neodymium
PubChem CID159988610
Molecular FormulaC36H75NdO3P
Molecular Weight731.21 g/mol
Exact Mass728.45
IUPAC Namehexatriacontan-18-ylphosphonic acid;neodymium
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)P(=O)(O)O.[Nd]
InChIInChI=1S/C36H75O3P.Nd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(40(37,38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36H,3-35H2,1-2H3,(H2,37,38,39);
InChIKeyOGQOZAVVJLMTFP-UHFFFAOYSA-N
XLogP13.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.21
LogP ≤ 513.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 151472369
1-phosphonododecan-2-ylphosphonic acid
CID 21074359
trimethyl(2-phosphonotetradecyl)azanium
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1-phosphonoicosylphosphonic acid
CID 139609780
2,17-dimethyloctadecan-9-ylphosphonic acid
CID 54179333
1-phosphonododecylphosphonic acid
CID 6454178
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
octan-2-ylphosphonic acid
CID 18365588
dodecane;phosphoric acid
CID 88801558
7,9-dimethylpentadecan-8-ylphosphonic acid
CID 54001139
1-[hydroxy(methyl)phosphoryl]undecylphosphonic acid
CID 21054126

Frequently Asked Questions

What is the IUPAC name of hexatriacontan-18-ylphosphonic acid;neodymium?
The IUPAC name of hexatriacontan-18-ylphosphonic acid;neodymium (CID 159988610) is hexatriacontan-18-ylphosphonic acid;neodymium.
What is the SMILES notation for hexatriacontan-18-ylphosphonic acid;neodymium?
The canonical SMILES for hexatriacontan-18-ylphosphonic acid;neodymium is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)P(=O)(O)O.[Nd].
What is the InChIKey of hexatriacontan-18-ylphosphonic acid;neodymium?
The InChIKey is OGQOZAVVJLMTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75O3P.Nd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36(40(37,38)39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h36H,3-35H2,1-2H3,(H2,37,38,39);.
What are the key properties of hexatriacontan-18-ylphosphonic acid;neodymium?
hexatriacontan-18-ylphosphonic acid;neodymium has a molecular weight of 731.21 g/mol, XLogP of 13.45, 34 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexatriacontan-18-ylphosphonic acid;neodymium is sourced from PubChem (CID 159988610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).