[(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate

C46H92NO9P — CID 172826092

About [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate

[(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate (PubChem CID 172826092) has the molecular formula C46H92NO9P and a molecular weight of 834.21 g/mol. Its IUPAC name is [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate.

Molecular Properties

• Compound Name: [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate
• PubChem CID: 172826092
• Molecular Formula: C46H92NO9P
• Molecular Weight: 834.21 g/mol
• Exact Mass: 833.65
• IUPAC Name: [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])C(CCCCC)[N+](C)(C)CCC(O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H92NO9P/c1-6-9-12-14-16-18-20-22-24-26-28-30-33-36-45(50)54-40-42(56-46(51)37-34-31-29-27-25-23-21-19-17-15-13-10-7-2)41-55-57(52,53)43(35-32-11-8-3)47(4,5)39-38-44(48)49/h42-44,48-49H,6-41H2,1-5H3/t42-,43?/m1/s1
• InChIKey: UWNYFZPAKLBNFP-YXOISFJGSA-N
• XLogP: 11.66
• TPSA: 142.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.21
LogP ≤ 5	11.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate?

The IUPAC name of [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate (CID 172826092) is [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate.

What is the SMILES notation for [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate?

The canonical SMILES for [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])C(CCCCC)[N+](C)(C)CCC(O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate?

The InChIKey is UWNYFZPAKLBNFP-YXOISFJGSA-N. The full InChI is InChI=1S/C46H92NO9P/c1-6-9-12-14-16-18-20-22-24-26-28-30-33-36-45(50)54-40-42(56-46(51)37-34-31-29-27-25-23-21-19-17-15-13-10-7-2)41-55-57(52,53)43(35-32-11-8-3)47(4,5)39-38-44(48)49/h42-44,48-49H,6-41H2,1-5H3/t42-,43?/m1/s1.

What are the key properties of [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate?

[(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate has a molecular weight of 834.21 g/mol, XLogP of 11.66, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-di(hexadecanoyloxy)propoxy]-[1-[3,3-dihydroxypropyl(dimethyl)azaniumyl]hexyl]phosphinate is sourced from PubChem (CID 172826092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).