3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate

C24H52NO5P — CID 19961344

IUPAC3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate
SMILESCCCCCCCCCCCCOCC(O)C[N+](CCC)(CCC)CCCP(=O)([O-])O
InChIInChI=1S/C24H52NO5P/c1-4-7-8-9-10-11-12-13-14-15-20-30-23-24(26)22-25(17-5-2,18-6-3)19-16-21-31(27,28)29/h24,26H,4-23H2,1-3H3,(H-,27,28,29)
InChIKeyYTNYJQUAVKNAMJ-UHFFFAOYSA-N
MW465.66 g/mol
LogP4.86
Rot. Bonds23

About 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate

3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate (PubChem CID 19961344) has the molecular formula C24H52NO5P and a molecular weight of 465.66 g/mol. Its IUPAC name is 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate.

Molecular Properties

Compound Name3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate
PubChem CID19961344
Molecular FormulaC24H52NO5P
Molecular Weight465.66 g/mol
Exact Mass465.36
IUPAC Name3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate
SMILESCCCCCCCCCCCCOCC(O)C[N+](CCC)(CCC)CCCP(=O)([O-])O
InChIInChI=1S/C24H52NO5P/c1-4-7-8-9-10-11-12-13-14-15-20-30-23-24(26)22-25(17-5-2,18-6-3)19-16-21-31(27,28)29/h24,26H,4-23H2,1-3H3,(H-,27,28,29)
InChIKeyYTNYJQUAVKNAMJ-UHFFFAOYSA-N
XLogP4.86
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl]-tripropylazanium chloride
CID 88503370
3-[(3-dodecoxy-2-hydroxypropyl)-ethylsulfonio]propyl-hydroxyphosphinate
CID 173370234
triethyl-(2-hydroxy-3-tetradecoxypropyl)azanium chloride
CID 71335416
14-[hydroxy-(2-hydroxy-3-octadecoxypropoxy)phosphoryl]oxytetradecyl-trimethylazanium
CID 14376333
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846
(2-hydroxy-3-tetradecoxypropyl)-trimethylazanium chloride
CID 88503365
ethane;(3-heptadecoxy-2-hydroxypropyl) dihydrogen phosphate
CID 159833302
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-icosoxypropyl] hydrogen phosphate
CID 52927460
(2-hydroxy-3-octadecoxypropoxy)-propan-2-ylphosphinate
CID 177097808
2,3-dihydroxypropyl (2-hydroxy-3-icosoxypropyl) hydrogen phosphate
CID 75960345
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569
(3-hexadecoxy-2-hydroxypropyl) 6-(trimethylazaniumyl)hexyl phosphate
CID 14017161

Frequently Asked Questions

What is the IUPAC name of 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate?
The IUPAC name of 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate (CID 19961344) is 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate.
What is the SMILES notation for 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate?
The canonical SMILES for 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate is CCCCCCCCCCCCOCC(O)C[N+](CCC)(CCC)CCCP(=O)([O-])O.
What is the InChIKey of 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate?
The InChIKey is YTNYJQUAVKNAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52NO5P/c1-4-7-8-9-10-11-12-13-14-15-20-30-23-24(26)22-25(17-5-2,18-6-3)19-16-21-31(27,28)29/h24,26H,4-23H2,1-3H3,(H-,27,28,29).
What are the key properties of 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate?
3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate has a molecular weight of 465.66 g/mol, XLogP of 4.86, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-dodecoxy-2-hydroxypropyl)-dipropylazaniumyl]propyl-hydroxyphosphinate is sourced from PubChem (CID 19961344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).