28-isocyanatooctacosylphosphonic acid

C29H58NO4P — CID 87685605

IUPAC28-isocyanatooctacosylphosphonic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C29H58NO4P/c31-29-30-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-35(32,33)34/h1-28H2,(H2,32,33,34)
InChIKeyUUVGAHDJTYIFSM-UHFFFAOYSA-N
MW515.76 g/mol
LogP9.64
Rot. Bonds29

About 28-isocyanatooctacosylphosphonic acid

28-isocyanatooctacosylphosphonic acid (PubChem CID 87685605) has the molecular formula C29H58NO4P and a molecular weight of 515.76 g/mol. Its IUPAC name is 28-isocyanatooctacosylphosphonic acid.

Molecular Properties

Compound Name28-isocyanatooctacosylphosphonic acid
PubChem CID87685605
Molecular FormulaC29H58NO4P
Molecular Weight515.76 g/mol
Exact Mass515.41
IUPAC Name28-isocyanatooctacosylphosphonic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C29H58NO4P/c31-29-30-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-35(32,33)34/h1-28H2,(H2,32,33,34)
InChIKeyUUVGAHDJTYIFSM-UHFFFAOYSA-N
XLogP9.64
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

39-isocyanatononatriacontylphosphonic acid
CID 87686713
29-isocyanatononacosylphosphonic acid
CID 87681098
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
5-phosphonopentylphosphonic acid
CID 2773804
27-isocyanatoheptacosyl dihydrogen phosphate
CID 87686114
19-isocyanatononadecyl dihydrogen phosphate
CID 87681866
34-isocyanatotetratriacontyl dihydrogen phosphate
CID 87682283
25-isocyanatopentacosyl dihydrogen phosphate
CID 87681841
14-isocyanatotetradecan-1-ol
CID 87683620
9-isocyanatononan-1-ol
CID 87686288

Frequently Asked Questions

What is the IUPAC name of 28-isocyanatooctacosylphosphonic acid?
The IUPAC name of 28-isocyanatooctacosylphosphonic acid (CID 87685605) is 28-isocyanatooctacosylphosphonic acid.
What is the SMILES notation for 28-isocyanatooctacosylphosphonic acid?
The canonical SMILES for 28-isocyanatooctacosylphosphonic acid is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 28-isocyanatooctacosylphosphonic acid?
The InChIKey is UUVGAHDJTYIFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58NO4P/c31-29-30-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-35(32,33)34/h1-28H2,(H2,32,33,34).
What are the key properties of 28-isocyanatooctacosylphosphonic acid?
28-isocyanatooctacosylphosphonic acid has a molecular weight of 515.76 g/mol, XLogP of 9.64, 29 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 28-isocyanatooctacosylphosphonic acid is sourced from PubChem (CID 87685605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).