27-isocyanatoheptacosyl dihydrogen phosphate

C28H56NO5P — CID 87686114

IUPAC27-isocyanatoheptacosyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C28H56NO5P/c30-28-29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-35(31,32)33/h1-27H2,(H2,31,32,33)
InChIKeyDULBWHWJQGOBCB-UHFFFAOYSA-N
MW517.73 g/mol
LogP9.18
Rot. Bonds29

About 27-isocyanatoheptacosyl dihydrogen phosphate

27-isocyanatoheptacosyl dihydrogen phosphate (PubChem CID 87686114) has the molecular formula C28H56NO5P and a molecular weight of 517.73 g/mol. Its IUPAC name is 27-isocyanatoheptacosyl dihydrogen phosphate.

Molecular Properties

Compound Name27-isocyanatoheptacosyl dihydrogen phosphate
PubChem CID87686114
Molecular FormulaC28H56NO5P
Molecular Weight517.73 g/mol
Exact Mass517.39
IUPAC Name27-isocyanatoheptacosyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C28H56NO5P/c30-28-29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-35(31,32)33/h1-27H2,(H2,31,32,33)
InChIKeyDULBWHWJQGOBCB-UHFFFAOYSA-N
XLogP9.18
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.73
LogP ≤ 59.18
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

19-isocyanatononadecyl dihydrogen phosphate
CID 87681866
34-isocyanatotetratriacontyl dihydrogen phosphate
CID 87682283
25-isocyanatopentacosyl dihydrogen phosphate
CID 87681841
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 27-isocyanatoheptacosyl dihydrogen phosphate?
The IUPAC name of 27-isocyanatoheptacosyl dihydrogen phosphate (CID 87686114) is 27-isocyanatoheptacosyl dihydrogen phosphate.
What is the SMILES notation for 27-isocyanatoheptacosyl dihydrogen phosphate?
The canonical SMILES for 27-isocyanatoheptacosyl dihydrogen phosphate is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 27-isocyanatoheptacosyl dihydrogen phosphate?
The InChIKey is DULBWHWJQGOBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56NO5P/c30-28-29-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-34-35(31,32)33/h1-27H2,(H2,31,32,33).
What are the key properties of 27-isocyanatoheptacosyl dihydrogen phosphate?
27-isocyanatoheptacosyl dihydrogen phosphate has a molecular weight of 517.73 g/mol, XLogP of 9.18, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-isocyanatoheptacosyl dihydrogen phosphate is sourced from PubChem (CID 87686114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).