29-isocyanatononacosylphosphonic acid

C30H60NO4P — CID 87681098

IUPAC29-isocyanatononacosylphosphonic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C30H60NO4P/c32-30-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(33,34)35/h1-29H2,(H2,33,34,35)
InChIKeyCDKMXHOLGQAOLD-UHFFFAOYSA-N
MW529.79 g/mol
LogP10.03
Rot. Bonds30

About 29-isocyanatononacosylphosphonic acid

29-isocyanatononacosylphosphonic acid (PubChem CID 87681098) has the molecular formula C30H60NO4P and a molecular weight of 529.79 g/mol. Its IUPAC name is 29-isocyanatononacosylphosphonic acid.

Molecular Properties

Compound Name29-isocyanatononacosylphosphonic acid
PubChem CID87681098
Molecular FormulaC30H60NO4P
Molecular Weight529.79 g/mol
Exact Mass529.43
IUPAC Name29-isocyanatononacosylphosphonic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C30H60NO4P/c32-30-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(33,34)35/h1-29H2,(H2,33,34,35)
InChIKeyCDKMXHOLGQAOLD-UHFFFAOYSA-N
XLogP10.03
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 510.03
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
28-isocyanatooctacosylphosphonic acid
CID 87685605
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 29-isocyanatononacosylphosphonic acid?
The IUPAC name of 29-isocyanatononacosylphosphonic acid (CID 87681098) is 29-isocyanatononacosylphosphonic acid.
What is the SMILES notation for 29-isocyanatononacosylphosphonic acid?
The canonical SMILES for 29-isocyanatononacosylphosphonic acid is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 29-isocyanatononacosylphosphonic acid?
The InChIKey is CDKMXHOLGQAOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60NO4P/c32-30-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(33,34)35/h1-29H2,(H2,33,34,35).
What are the key properties of 29-isocyanatononacosylphosphonic acid?
29-isocyanatononacosylphosphonic acid has a molecular weight of 529.79 g/mol, XLogP of 10.03, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 29-isocyanatononacosylphosphonic acid is sourced from PubChem (CID 87681098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).