2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate

C87H169NO17P- — CID 163517177

About 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate

2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 163517177) has the molecular formula C87H169NO17P- and a molecular weight of 1532.27 g/mol. Its IUPAC name is 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

• Compound Name: 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate
• PubChem CID: 163517177
• Molecular Formula: C87H169NO17P-
• Molecular Weight: 1532.27 g/mol
• Exact Mass: 1531.21
• IUPAC Name: 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COCCOC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H88NO11P.C42H82O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(47)54-40-42(41-56-58(50,51)55-37-36-46-45(49)53-39-38-52-3)57-44(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)47-39-40(38-46-37-36-45-3)48-42(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49)(H,50,51);40H,4-39H2,1-3H3/p-1
• InChIKey: DHSXUHCAXKNKCM-UHFFFAOYSA-M
• XLogP: 24.47
• TPSA: 229.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 85
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.27
LogP ≤ 5	24.47
H-Bond Donors ≤ 5	1
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate?

The IUPAC name of 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate (CID 163517177) is 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate.

What is the SMILES notation for 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate?

The canonical SMILES for 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COCCOC)OC(=O)CCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate?

The InChIKey is DHSXUHCAXKNKCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H88NO11P.C42H82O6/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-43(47)54-40-42(41-56-58(50,51)55-37-36-46-45(49)53-39-38-52-3)57-44(48)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(43)47-39-40(38-46-37-36-45-3)48-42(44)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h42H,4-41H2,1-3H3,(H,46,49)(H,50,51);40H,4-39H2,1-3H3/p-1.

What are the key properties of 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate?

2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1532.27 g/mol, XLogP of 24.47, 85 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-di(octadecanoyloxy)propyl 2-(2-methoxyethoxycarbonylamino)ethyl phosphate;[3-(2-methoxyethoxy)-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 163517177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).