39-isocyanatononatriacontylphosphonic acid

C40H80NO4P — CID 87686713

IUPAC39-isocyanatononatriacontylphosphonic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C40H80NO4P/c42-40-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(43,44)45/h1-39H2,(H2,43,44,45)
InChIKeyNECUBOZNTBMMNM-UHFFFAOYSA-N
MW670.06 g/mol
LogP13.93
Rot. Bonds40

About 39-isocyanatononatriacontylphosphonic acid

39-isocyanatononatriacontylphosphonic acid (PubChem CID 87686713) has the molecular formula C40H80NO4P and a molecular weight of 670.06 g/mol. Its IUPAC name is 39-isocyanatononatriacontylphosphonic acid.

Molecular Properties

Compound Name39-isocyanatononatriacontylphosphonic acid
PubChem CID87686713
Molecular FormulaC40H80NO4P
Molecular Weight670.06 g/mol
Exact Mass669.58
IUPAC Name39-isocyanatononatriacontylphosphonic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O
InChIInChI=1S/C40H80NO4P/c42-40-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(43,44)45/h1-39H2,(H2,43,44,45)
InChIKeyNECUBOZNTBMMNM-UHFFFAOYSA-N
XLogP13.93
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.06
LogP ≤ 513.93
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'}

Analyze 39-isocyanatononatriacontylphosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

29-isocyanatononacosylphosphonic acid
CID 87681098
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 39-isocyanatononatriacontylphosphonic acid?
The IUPAC name of 39-isocyanatononatriacontylphosphonic acid (CID 87686713) is 39-isocyanatononatriacontylphosphonic acid.
What is the SMILES notation for 39-isocyanatononatriacontylphosphonic acid?
The canonical SMILES for 39-isocyanatononatriacontylphosphonic acid is O=C=NCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O.
What is the InChIKey of 39-isocyanatononatriacontylphosphonic acid?
The InChIKey is NECUBOZNTBMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H80NO4P/c42-40-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(43,44)45/h1-39H2,(H2,43,44,45).
What are the key properties of 39-isocyanatononatriacontylphosphonic acid?
39-isocyanatononatriacontylphosphonic acid has a molecular weight of 670.06 g/mol, XLogP of 13.93, 40 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 39-isocyanatononatriacontylphosphonic acid is sourced from PubChem (CID 87686713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).