2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate

C43H85N2O9P — CID 75250396

IUPAC2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H85N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(47)51-38-40(39-53-55(49,50)52-37-36-45-41(46)32-28-27-31-35-44)54-43(48)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,44H2,1-2H3,(H,45,46)(H,49,50)
InChIKeyIVLBQYFFAUWDCA-UHFFFAOYSA-N
MW805.13 g/mol
LogP9.82
Rot. Bonds43

About 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate

2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate (PubChem CID 75250396) has the molecular formula C43H85N2O9P and a molecular weight of 805.13 g/mol. Its IUPAC name is 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate.

Molecular Properties

Compound Name2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
PubChem CID75250396
Molecular FormulaC43H85N2O9P
Molecular Weight805.13 g/mol
Exact Mass804.60
IUPAC Name2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H85N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(47)51-38-40(39-53-55(49,50)52-37-36-45-41(46)32-28-27-31-35-44)54-43(48)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,44H2,1-2H3,(H,45,46)(H,49,50)
InChIKeyIVLBQYFFAUWDCA-UHFFFAOYSA-N
XLogP9.82
TPSA167.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.13
LogP ≤ 59.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2,3-di(octadecanoyloxy)propyl 2-(pentanoylamino)ethyl phosphate
CID 158908155
[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 86289463
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
2,3-di(octadecanoyloxy)propyl 2-(4-methoxybutanoylamino)ethyl phosphate
CID 160658470
[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 2-(octanoylamino)ethyl phosphate
CID 91666433
2-(3-carboxypropanoylamino)ethyl [(2R)-2,3-di(hexadecanoyloxy)propyl] phosphate
CID 165429914
2-(12-aminododecanoylamino)ethyl [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
CID 59984017
CID 75250409
CID 75250409
disodium;5-[2-[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy-oxidophosphoryl]oxyethylamino]-5-oxopentanoate
CID 11263066
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate?
The IUPAC name of 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate (CID 75250396) is 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate.
What is the SMILES notation for 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate?
The canonical SMILES for 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCCCC[NH3+])OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate?
The InChIKey is IVLBQYFFAUWDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(47)51-38-40(39-53-55(49,50)52-37-36-45-41(46)32-28-27-31-35-44)54-43(48)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,44H2,1-2H3,(H,45,46)(H,49,50).
What are the key properties of 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate?
2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate has a molecular weight of 805.13 g/mol, XLogP of 9.82, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaniumylhexanoylamino)ethyl 2,3-di(hexadecanoyloxy)propyl phosphate is sourced from PubChem (CID 75250396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).