34-isocyanatotetratriacontyl dihydrogen phosphate

C35H70NO5P — CID 87682283

IUPAC34-isocyanatotetratriacontyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C35H70NO5P/c37-35-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-42(38,39)40/h1-34H2,(H2,38,39,40)
InChIKeyKDCJVFCVPXENRQ-UHFFFAOYSA-N
MW615.92 g/mol
LogP11.91
Rot. Bonds36

About 34-isocyanatotetratriacontyl dihydrogen phosphate

34-isocyanatotetratriacontyl dihydrogen phosphate (PubChem CID 87682283) has the molecular formula C35H70NO5P and a molecular weight of 615.92 g/mol. Its IUPAC name is 34-isocyanatotetratriacontyl dihydrogen phosphate.

Molecular Properties

Compound Name34-isocyanatotetratriacontyl dihydrogen phosphate
PubChem CID87682283
Molecular FormulaC35H70NO5P
Molecular Weight615.92 g/mol
Exact Mass615.50
IUPAC Name34-isocyanatotetratriacontyl dihydrogen phosphate
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C35H70NO5P/c37-35-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-42(38,39)40/h1-34H2,(H2,38,39,40)
InChIKeyKDCJVFCVPXENRQ-UHFFFAOYSA-N
XLogP11.91
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.92
LogP ≤ 511.91
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
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 34-isocyanatotetratriacontyl dihydrogen phosphate?
The IUPAC name of 34-isocyanatotetratriacontyl dihydrogen phosphate (CID 87682283) is 34-isocyanatotetratriacontyl dihydrogen phosphate.
What is the SMILES notation for 34-isocyanatotetratriacontyl dihydrogen phosphate?
The canonical SMILES for 34-isocyanatotetratriacontyl dihydrogen phosphate is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 34-isocyanatotetratriacontyl dihydrogen phosphate?
The InChIKey is KDCJVFCVPXENRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70NO5P/c37-35-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-42(38,39)40/h1-34H2,(H2,38,39,40).
What are the key properties of 34-isocyanatotetratriacontyl dihydrogen phosphate?
34-isocyanatotetratriacontyl dihydrogen phosphate has a molecular weight of 615.92 g/mol, XLogP of 11.91, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 34-isocyanatotetratriacontyl dihydrogen phosphate is sourced from PubChem (CID 87682283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).