19-isocyanatononadecyl dihydrogen phosphate

C20H40NO5P — CID 87681866

IUPAC19-isocyanatononadecyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C20H40NO5P/c22-20-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-26-27(23,24)25/h1-19H2,(H2,23,24,25)
InChIKeyUDEDWEFARJYRKU-UHFFFAOYSA-N
MW405.52 g/mol
LogP6.06
Rot. Bonds21

About 19-isocyanatononadecyl dihydrogen phosphate

19-isocyanatononadecyl dihydrogen phosphate (PubChem CID 87681866) has the molecular formula C20H40NO5P and a molecular weight of 405.52 g/mol. Its IUPAC name is 19-isocyanatononadecyl dihydrogen phosphate.

Molecular Properties

Compound Name19-isocyanatononadecyl dihydrogen phosphate
PubChem CID87681866
Molecular FormulaC20H40NO5P
Molecular Weight405.52 g/mol
Exact Mass405.26
IUPAC Name19-isocyanatononadecyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C20H40NO5P/c22-20-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-26-27(23,24)25/h1-19H2,(H2,23,24,25)
InChIKeyUDEDWEFARJYRKU-UHFFFAOYSA-N
XLogP6.06
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 56.06
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
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 19-isocyanatononadecyl dihydrogen phosphate?
The IUPAC name of 19-isocyanatononadecyl dihydrogen phosphate (CID 87681866) is 19-isocyanatononadecyl dihydrogen phosphate.
What is the SMILES notation for 19-isocyanatononadecyl dihydrogen phosphate?
The canonical SMILES for 19-isocyanatononadecyl dihydrogen phosphate is O=C=NCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 19-isocyanatononadecyl dihydrogen phosphate?
The InChIKey is UDEDWEFARJYRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40NO5P/c22-20-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-26-27(23,24)25/h1-19H2,(H2,23,24,25).
What are the key properties of 19-isocyanatononadecyl dihydrogen phosphate?
19-isocyanatononadecyl dihydrogen phosphate has a molecular weight of 405.52 g/mol, XLogP of 6.06, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-isocyanatononadecyl dihydrogen phosphate is sourced from PubChem (CID 87681866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).