[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide

C81H163BrN3O10P — CID 171042960

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide (PubChem CID 171042960) has the molecular formula C81H163BrN3O10P and a molecular weight of 1450.08 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide
• PubChem CID: 171042960
• Molecular Formula: C81H163BrN3O10P
• Molecular Weight: 1450.08 g/mol
• Exact Mass: 1448.13
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide
• SMILES: CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCC/C=C/CCCC.[Br-]
• InChI: InChI=1S/C45H90NO8P.C36H73N2O2.BrH/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4;1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-43H,11-34,46H2,1-10H3,(H,49,50);11-14,36H,5-10,15-35,37H2,1-4H3;1H/q;+1;/p-1/b;13-11+,14-12+;/t37?,38?,39?,40?,41?,42?,43-;;/m1../s1
• InChIKey: LTOCXIVQWDANEX-HGYAQGMMSA-M
• XLogP: 19.24
• TPSA: 178.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 69
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1450.08
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide (CID 171042960) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.CCCC/C=C/CCCCCCCCOCC(C[N+](C)(C)CCCN)OCCCCCCCC/C=C/CCCC.[Br-].

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide?

The InChIKey is LTOCXIVQWDANEX-HGYAQGMMSA-M. The full InChI is InChI=1S/C45H90NO8P.C36H73N2O2.BrH/c1-35(2)17-11-19-37(5)21-13-23-39(7)25-15-27-41(9)31-44(47)51-33-43(34-53-55(49,50)52-30-29-46)54-45(48)32-42(10)28-16-26-40(8)24-14-22-38(6)20-12-18-36(3)4;1-5-7-9-11-13-15-17-19-21-23-25-27-32-39-35-36(34-38(3,4)31-29-30-37)40-33-28-26-24-22-20-18-16-14-12-10-8-6-2;/h35-43H,11-34,46H2,1-10H3,(H,49,50);11-14,36H,5-10,15-35,37H2,1-4H3;1H/q;+1;/p-1/b;13-11+,14-12+;/t37?,38?,39?,40?,41?,42?,43-;;/m1../s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide has a molecular weight of 1450.08 g/mol, XLogP of 19.24, 69 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate;3-aminopropyl-[2,3-bis[(E)-tetradec-9-enoxy]propyl]-dimethylazanium;bromide is sourced from PubChem (CID 171042960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).