[39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid

C39H80NO5P — CID 87685650

IUPAC[39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O)NO
InChIInChI=1S/C39H80NO5P/c41-39(40-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(43,44)45/h42H,1-38H2,(H,40,41)(H2,43,44,45)
InChIKeyGLGWHKOHEQZFBG-UHFFFAOYSA-N
MW674.04 g/mol
LogP13.10
Rot. Bonds39

About [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid

[39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid (PubChem CID 87685650) has the molecular formula C39H80NO5P and a molecular weight of 674.04 g/mol. Its IUPAC name is [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid.

Molecular Properties

Compound Name[39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid
PubChem CID87685650
Molecular FormulaC39H80NO5P
Molecular Weight674.04 g/mol
Exact Mass673.58
IUPAC Name[39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid
SMILESO=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O)NO
InChIInChI=1S/C39H80NO5P/c41-39(40-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(43,44)45/h42H,1-38H2,(H,40,41)(H2,43,44,45)
InChIKeyGLGWHKOHEQZFBG-UHFFFAOYSA-N
XLogP13.10
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.04
LogP ≤ 513.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[30-(hydroxyamino)-30-oxotriacontyl]phosphonic acid
CID 87683110
[7-(hydroxyamino)-7-oxoheptyl]phosphonic acid
CID 87685964
5-phosphonopentylphosphonic acid
CID 2773804
33-phosphonotritriacontanoic acid
CID 87686825
17-phosphonoheptadecanoic acid
CID 87457522
10-phosphonodecanoic acid
CID 87400342
[20-(hydroxyamino)-20-oxoicosyl] dihydrogen phosphate
CID 87682987
[31-(hydroxyamino)-31-oxohentriacontyl] dihydrogen phosphate
CID 87683294
[23-(hydroxyamino)-23-oxotricosyl] dihydrogen phosphate
CID 87682580
[13-(hydroxyamino)-13-oxotridecyl] dihydrogen phosphate
CID 87681307
[15-(hydroxyamino)-15-oxopentadecyl] dihydrogen phosphate
CID 87685795
20-(hydroxyamino)-20-oxoicosanoic acid
CID 87685101

Frequently Asked Questions

What is the IUPAC name of [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid?
The IUPAC name of [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid (CID 87685650) is [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid.
What is the SMILES notation for [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid?
The canonical SMILES for [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid is O=C(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCP(=O)(O)O)NO.
What is the InChIKey of [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid?
The InChIKey is GLGWHKOHEQZFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80NO5P/c41-39(40-42)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-46(43,44)45/h42H,1-38H2,(H,40,41)(H2,43,44,45).
What are the key properties of [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid?
[39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid has a molecular weight of 674.04 g/mol, XLogP of 13.10, 39 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [39-(hydroxyamino)-39-oxononatriacontyl]phosphonic acid is sourced from PubChem (CID 87685650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).