2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium

C77H160N4O14P2+2 — CID 20686097

IUPAC2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CO[P+](O)(O)OCCNC(=O)CC(=O)NCCO[P+](O)(O)OCC(COCCCCCCCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
InChIInChI=1S/C77H158N4O14P2/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-63-90-68-72(80-74(82)59-55-51-47-43-39-27-23-19-15-11-7-3)70-94-96(86,87)92-65-61-78-76(84)67-77(85)79-62-66-93-97(88,89)95-71-73(81-75(83)60-56-52-48-44-40-28-24-20-16-12-8-4)69-91-64-58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2/h72-75,80-83,86-89H,5-71H2,1-4H3/p+2
InChIKeyAXSDYXNLFUJGNO-UHFFFAOYSA-P
MW1428.09 g/mol
LogP19.51
Rot. Bonds82

About 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium

2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium (PubChem CID 20686097) has the molecular formula C77H160N4O14P2+2 and a molecular weight of 1428.09 g/mol. Its IUPAC name is 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium.

Molecular Properties

Compound Name2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium
PubChem CID20686097
Molecular FormulaC77H160N4O14P2+2
Molecular Weight1428.09 g/mol
Exact Mass1427.14
IUPAC Name2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium
SMILESCCCCCCCCCCCCCCCCCCOCC(CO[P+](O)(O)OCCNC(=O)CC(=O)NCCO[P+](O)(O)OCC(COCCCCCCCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC
InChIInChI=1S/C77H158N4O14P2/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-63-90-68-72(80-74(82)59-55-51-47-43-39-27-23-19-15-11-7-3)70-94-96(86,87)92-65-61-78-76(84)67-77(85)79-62-66-93-97(88,89)95-71-73(81-75(83)60-56-52-48-44-40-28-24-20-16-12-8-4)69-91-64-58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2/h72-75,80-83,86-89H,5-71H2,1-4H3/p+2
InChIKeyAXSDYXNLFUJGNO-UHFFFAOYSA-P
XLogP19.51
TPSA259.02 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds82
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001428.09
LogP ≤ 519.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium with MolForge

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Related Compounds

[3-(3-dodecanoyloxydecoxy)-2-(1-hydroxytetradecylamino)propoxy]-[2-[[3-[2-[[3-(3-dodecanoyloxydecoxy)-2-(tetradecanoylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy]-dihydroxyphosphanium
CID 20685923
[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-[2-[2-[[3-[(3R)-3-dodecanoyloxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-dihydroxyphosphaniumyl]oxyethylcarbamoylamino]ethoxy]-dihydroxyphosphanium
CID 59967998
[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propyl] 2-[2-[hydroxy-[3-[3-(1-hydroxydodecylamino)decoxy]-2-(1-hydroxytetradecylamino)propoxy]phosphoryl]oxyethylcarbamoylamino]ethyl hydrogen phosphate
CID 20686030
N-[2-(2-heptoxyethoxy)ethyl]propanamide
CID 154643004
2-[[3-[2-[[3-[3-[(Z)-dodec-5-enoyl]oxydecoxy]-2-(1-hydroxytetradecylamino)propoxy]-oxidophosphoryl]oxyethylamino]-3-oxopropanoyl]amino]ethyl [3-[3-[(Z)-1-hydroxydodec-5-enoxy]decoxy]-2-(tetradecanoylamino)propyl] phosphate
CID 59968025
1-octoxydecan-2-ol
CID 57119039
1-octadecoxyicosan-2-ol
CID 88758338
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-(3-octadecoxy-4-tetradecoxybutyl)acetamide
CID 87497700
[(2R)-2,3-di(tetradecoxy)propyl] N-(2-propan-2-yloxyethyl)carbamate
CID 134312281
2-methyl-N-(octadecoxymethyl)prop-2-enamide
CID 54316435
[(3S)-3,4-dioctadecoxybutyl] N-propylcarbamate
CID 126747742
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium?
The IUPAC name of 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium (CID 20686097) is 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium.
What is the SMILES notation for 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium?
The canonical SMILES for 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium is CCCCCCCCCCCCCCCCCCOCC(CO[P+](O)(O)OCCNC(=O)CC(=O)NCCO[P+](O)(O)OCC(COCCCCCCCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC)NC(O)CCCCCCCCCCCCC.
What is the InChIKey of 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium?
The InChIKey is AXSDYXNLFUJGNO-UHFFFAOYSA-P. The full InChI is InChI=1S/C77H158N4O14P2/c1-5-9-13-17-21-25-29-31-33-35-37-41-45-49-53-57-63-90-68-72(80-74(82)59-55-51-47-43-39-27-23-19-15-11-7-3)70-94-96(86,87)92-65-61-78-76(84)67-77(85)79-62-66-93-97(88,89)95-71-73(81-75(83)60-56-52-48-44-40-28-24-20-16-12-8-4)69-91-64-58-54-50-46-42-38-36-34-32-30-26-22-18-14-10-6-2/h72-75,80-83,86-89H,5-71H2,1-4H3/p+2.
What are the key properties of 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium?
2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium has a molecular weight of 1428.09 g/mol, XLogP of 19.51, 82 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphaniumyl]oxyethylamino]-3-oxopropanoyl]amino]ethoxy-dihydroxy-[2-(1-hydroxytetradecylamino)-3-octadecoxypropoxy]phosphanium is sourced from PubChem (CID 20686097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).