2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate

C47H91NO12P- — CID 59050681

IUPAC2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCN(C)CC(O)COCC1COC(C)(C)O1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO12P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(50)55-39-43(59-46(51)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-58-61(52,53)57-35-34-48(5)36-42(49)37-54-38-44-40-56-47(3,4)60-44/h42-44,49H,6-41H2,1-5H3,(H,52,53)/p-1
InChIKeyJNSRITMZWHPIEU-UHFFFAOYSA-M
MW893.21 g/mol
LogP10.37
Rot. Bonds44

About 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate

2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate (PubChem CID 59050681) has the molecular formula C47H91NO12P- and a molecular weight of 893.21 g/mol. Its IUPAC name is 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate.

Molecular Properties

Compound Name2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate
PubChem CID59050681
Molecular FormulaC47H91NO12P-
Molecular Weight893.21 g/mol
Exact Mass892.63
IUPAC Name2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCN(C)CC(O)COCC1COC(C)(C)O1)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C47H92NO12P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(50)55-39-43(59-46(51)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-58-61(52,53)57-35-34-48(5)36-42(49)37-54-38-44-40-56-47(3,4)60-44/h42-44,49H,6-41H2,1-5H3,(H,52,53)/p-1
InChIKeyJNSRITMZWHPIEU-UHFFFAOYSA-M
XLogP10.37
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.21
LogP ≤ 510.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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

[(2R)-2,3-di(hexadecanoyloxy)propyl] 2-(dimethylamino)ethyl phosphate
CID 101048334
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
sodium butyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 46891695
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
2-aminoethyl [(2R)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 101048357
magnesium bis([(2R)-2,3-di(tetradecanoyloxy)propyl] (2-pentadecyl-1,3-dioxolan-4-yl)methyl phosphate)
CID 162785565
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
3-aminopropyl [(2S)-3-hexadecanoyloxy-2-pentadecanoyloxypropyl] phosphate
CID 176746406
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
magnesium bis(2,3-di(butanoyloxy)propyl [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate)
CID 162785566
sodium 2,3-di(heptadecanoyloxy)propyl 2,3-dihydroxypropyl phosphate
CID 75228758

Frequently Asked Questions

What is the IUPAC name of 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate?
The IUPAC name of 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate (CID 59050681) is 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate.
What is the SMILES notation for 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate?
The canonical SMILES for 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCN(C)CC(O)COCC1COC(C)(C)O1)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate?
The InChIKey is JNSRITMZWHPIEU-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H92NO12P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(50)55-39-43(59-46(51)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-58-61(52,53)57-35-34-48(5)36-42(49)37-54-38-44-40-56-47(3,4)60-44/h42-44,49H,6-41H2,1-5H3,(H,52,53)/p-1.
What are the key properties of 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate?
2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate has a molecular weight of 893.21 g/mol, XLogP of 10.37, 44 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(hexadecanoyloxy)propyl 2-[[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-hydroxypropyl]-methylamino]ethyl phosphate is sourced from PubChem (CID 59050681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).