[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol

C99H190N2O18P2 — CID 131738208

About [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol

[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol (PubChem CID 131738208) has the molecular formula C99H190N2O18P2 and a molecular weight of 1758.55 g/mol. Its IUPAC name is [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol.

Molecular Properties

• Compound Name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol
• PubChem CID: 131738208
• Molecular Formula: C99H190N2O18P2
• Molecular Weight: 1758.55 g/mol
• Exact Mass: 1757.35
• IUPAC Name: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCO
• InChI: InChI=1S/C53H100NO9P.C44H84NO8P.C2H6O/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-2-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59);20-23,42H,6-19,24-41H2,1-5H3;3H,2H2,1H3/b25-23-,26-24-;22-20-,23-21-;/t50-;42-;/m11./s1
• InChIKey: JAPGVOXCIQSNGO-FJDNNIMMSA-N
• XLogP: 27.41
• TPSA: 268.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 90
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.55
LogP ≤ 5	27.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol?

The IUPAC name of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol (CID 131738208) is [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol.

What is the SMILES notation for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol?

The canonical SMILES for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol is CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.CCO.

What is the InChIKey of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol?

The InChIKey is JAPGVOXCIQSNGO-FJDNNIMMSA-N. The full InChI is InChI=1S/C53H100NO9P.C44H84NO8P.C2H6O/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-52(56)60-48-50(63-53(57)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2)49-62-64(58,59)61-47-46-54-51(55)43-40-37-34-31-18-15-12-9-6-3;1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-2-3/h23-26,50H,4-22,27-49H2,1-3H3,(H,54,55)(H,58,59);20-23,42H,6-19,24-41H2,1-5H3;3H,2H2,1H3/b25-23-,26-24-;22-20-,23-21-;/t50-;42-;/m11./s1.

What are the key properties of [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol?

[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol has a molecular weight of 1758.55 g/mol, XLogP of 27.41, 90 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate;[(2R)-3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate;ethanol is sourced from PubChem (CID 131738208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).