25-isocyanatopentacosyl dihydrogen phosphate

C26H52NO5P — CID 87681841

IUPAC25-isocyanatopentacosyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C26H52NO5P/c28-26-27-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-32-33(29,30)31/h1-25H2,(H2,29,30,31)
InChIKeyLLOZYEGODXNSCL-UHFFFAOYSA-N
MW489.68 g/mol
LogP8.40
Rot. Bonds27

About 25-isocyanatopentacosyl dihydrogen phosphate

25-isocyanatopentacosyl dihydrogen phosphate (PubChem CID 87681841) has the molecular formula C26H52NO5P and a molecular weight of 489.68 g/mol. Its IUPAC name is 25-isocyanatopentacosyl dihydrogen phosphate.

Molecular Properties

Compound Name25-isocyanatopentacosyl dihydrogen phosphate
PubChem CID87681841
Molecular FormulaC26H52NO5P
Molecular Weight489.68 g/mol
Exact Mass489.36
IUPAC Name25-isocyanatopentacosyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C26H52NO5P/c28-26-27-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-32-33(29,30)31/h1-25H2,(H2,29,30,31)
InChIKeyLLOZYEGODXNSCL-UHFFFAOYSA-N
XLogP8.40
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 58.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

27-isocyanatoheptacosyl dihydrogen phosphate
CID 87686114
19-isocyanatononadecyl dihydrogen phosphate
CID 87681866
34-isocyanatotetratriacontyl dihydrogen phosphate
CID 87682283
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
1-isocyanato-6-(6-isocyanatohexoxy)hexane
CID 139782672
39-isocyanatononatriacontylphosphonic acid
CID 87686713
29-isocyanatononacosylphosphonic acid
CID 87681098
28-isocyanatooctacosylphosphonic acid
CID 87685605
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785

Frequently Asked Questions

What is the IUPAC name of 25-isocyanatopentacosyl dihydrogen phosphate?
The IUPAC name of 25-isocyanatopentacosyl dihydrogen phosphate (CID 87681841) is 25-isocyanatopentacosyl dihydrogen phosphate.
What is the SMILES notation for 25-isocyanatopentacosyl dihydrogen phosphate?
The canonical SMILES for 25-isocyanatopentacosyl dihydrogen phosphate is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 25-isocyanatopentacosyl dihydrogen phosphate?
The InChIKey is LLOZYEGODXNSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52NO5P/c28-26-27-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-32-33(29,30)31/h1-25H2,(H2,29,30,31).
What are the key properties of 25-isocyanatopentacosyl dihydrogen phosphate?
25-isocyanatopentacosyl dihydrogen phosphate has a molecular weight of 489.68 g/mol, XLogP of 8.40, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 25-isocyanatopentacosyl dihydrogen phosphate is sourced from PubChem (CID 87681841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).