[3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid

C45H94NO5P — CID 89155773

IUPAC[3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCCCCOCCCC(N)(CCCOCCCCCCCCCCCCCCCCCC)CCP(=O)(O)O
InChIInChI=1S/C45H94NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-50-42-35-37-45(46,39-44-52(47,48)49)38-36-43-51-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44,46H2,1-2H3,(H2,47,48,49)
InChIKeyRNNCOKUXRVIXKQ-UHFFFAOYSA-N
MW760.22 g/mol
LogP14.37
Rot. Bonds45

About [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid

[3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid (PubChem CID 89155773) has the molecular formula C45H94NO5P and a molecular weight of 760.22 g/mol. Its IUPAC name is [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid.

Molecular Properties

Compound Name[3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid
PubChem CID89155773
Molecular FormulaC45H94NO5P
Molecular Weight760.22 g/mol
Exact Mass759.69
IUPAC Name[3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCCCCOCCCC(N)(CCCOCCCCCCCCCCCCCCCCCC)CCP(=O)(O)O
InChIInChI=1S/C45H94NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-50-42-35-37-45(46,39-44-52(47,48)49)38-36-43-51-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44,46H2,1-2H3,(H2,47,48,49)
InChIKeyRNNCOKUXRVIXKQ-UHFFFAOYSA-N
XLogP14.37
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.22
LogP ≤ 514.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

potassium;hydride;1-nonoxynonane;phosphoric acid
CID 173401675
5-butylnonan-5-amine;phosphoric acid
CID 88962478
azane;1-decoxydecane;ethanol;phosphoric acid
CID 174485868
dipotassium;1-dodecoxydodecane;hydrogen phosphate
CID 173239706
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
CID 159860963
CID 159860963
2-[3-amino-3-[2-(2-hydroxyethoxy)ethyl]icosoxy]ethanol
CID 57295459
3-propoxypropylphosphonic acid
CID 89355602
2-(2-octadecoxyethoxy)ethyl dihydrogen phosphate
CID 72941562
bis(2-decoxyethyl) hydrogen phosphate
CID 13261719
bis(2-octadecoxyethyl) hydrogen phosphate
CID 57299614
methyl hydrogen carbonate;9-octylheptadecan-9-amine
CID 173070784

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid?
The IUPAC name of [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid (CID 89155773) is [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid.
What is the SMILES notation for [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid?
The canonical SMILES for [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid is CCCCCCCCCCCCCCCCCCOCCCC(N)(CCCOCCCCCCCCCCCCCCCCCC)CCP(=O)(O)O.
What is the InChIKey of [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid?
The InChIKey is RNNCOKUXRVIXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H94NO5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40-50-42-35-37-45(46,39-44-52(47,48)49)38-36-43-51-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-44,46H2,1-2H3,(H2,47,48,49).
What are the key properties of [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid?
[3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid has a molecular weight of 760.22 g/mol, XLogP of 14.37, 45 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-octadecoxy-3-(3-octadecoxypropyl)hexyl]phosphonic acid is sourced from PubChem (CID 89155773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).