azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate

C78H146NO12P — CID 159642655

IUPACazanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[NH4+]
InChIInChI=1S/C78H143O12P.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75(79)85-69-73(89-77(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(90-78(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-86-76(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;/h33-40,73-74H,5-32,41-72H2,1-4H3,(H,83,84);1H3/b37-33-,38-34-,39-35-,40-36-;/t73-,74+;
InChIKeyJKVJJSANRWKSFX-VTLALGFISA-N
MW1320.99 g/mol
LogP23.92
Rot. Bonds72

About azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate

azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate (PubChem CID 159642655) has the molecular formula C78H146NO12P and a molecular weight of 1320.99 g/mol. Its IUPAC name is azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate.

Molecular Properties

Compound Nameazanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
PubChem CID159642655
Molecular FormulaC78H146NO12P
Molecular Weight1320.99 g/mol
Exact Mass1320.06
IUPAC Nameazanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[NH4+]
InChIInChI=1S/C78H143O12P.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75(79)85-69-73(89-77(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(90-78(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-86-76(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;/h33-40,73-74H,5-32,41-72H2,1-4H3,(H,83,84);1H3/b37-33-,38-34-,39-35-,40-36-;/t73-,74+;
InChIKeyJKVJJSANRWKSFX-VTLALGFISA-N
XLogP23.92
TPSA200.29 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds72
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.99
LogP ≤ 523.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-aminoethyl [(2R)-2-octadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 101348629
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
CID 71627247
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
[(2S)-3-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] phosphate
CID 86289673
2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 86290186
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
[3-[[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] phosphate
CID 86290185
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
(2S)-2-azaniumyl-3-[[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-tetradecanoyloxypropoxy]-oxidophosphoryl]oxypropanoate
CID 146036999
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(hexadecanoylamino)ethyl phosphate
CID 172897774
[(2R)-2-[(Z)-tetracos-15-enoyl]oxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778643

Frequently Asked Questions

What is the IUPAC name of azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
The IUPAC name of azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate (CID 159642655) is azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate.
What is the SMILES notation for azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
The canonical SMILES for azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.[NH4+].
What is the InChIKey of azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
The InChIKey is JKVJJSANRWKSFX-VTLALGFISA-N. The full InChI is InChI=1S/C78H143O12P.H3N/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-75(79)85-69-73(89-77(81)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)71-87-91(83,84)88-72-74(90-78(82)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)70-86-76(80)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2;/h33-40,73-74H,5-32,41-72H2,1-4H3,(H,83,84);1H3/b37-33-,38-34-,39-35-,40-36-;/t73-,74+;.
What are the key properties of azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate?
azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate has a molecular weight of 1320.99 g/mol, XLogP of 23.92, 72 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azanium [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] [(2S)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] phosphate is sourced from PubChem (CID 159642655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).