[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H92NO8P — CID 177495077

IUPAC[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H92NO8P/c1-36(2)20-14-22-38(5)24-16-26-40(7)28-18-30-42(9)45(48)52-34-44(35-54-56(50,51)53-33-32-47(11,12)13)55-46(49)43(10)31-19-29-41(8)27-17-25-39(6)23-15-21-37(3)4/h36-44H,14-35H2,1-13H3/t38?,39?,40?,41?,42?,43?,44-/m1/s1
InChIKeyLZOXEEGMHZBKGH-MROBFMCTSA-N
MW818.21 g/mol
LogP11.80
Rot. Bonds36

About [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177495077) has the molecular formula C46H92NO8P and a molecular weight of 818.21 g/mol. Its IUPAC name is [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID177495077
Molecular FormulaC46H92NO8P
Molecular Weight818.21 g/mol
Exact Mass817.66
IUPAC Name[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C46H92NO8P/c1-36(2)20-14-22-38(5)24-16-26-40(7)28-18-30-42(9)45(48)52-34-44(35-54-56(50,51)53-33-32-47(11,12)13)55-46(49)43(10)31-19-29-41(8)27-17-25-39(6)23-15-21-37(3)4/h36-44H,14-35H2,1-13H3/t38?,39?,40?,41?,42?,43?,44-/m1/s1
InChIKeyLZOXEEGMHZBKGH-MROBFMCTSA-N
XLogP11.80
TPSA111.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.21
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18656918
2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
CID 59988052
2-[2,3-bis(2-methylhexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;ethane
CID 176967710
2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 18656919
2-aminoethyl [(2R)-2,3-bis[[(3S,7R,11R)-3,7,11,15-tetramethylhexadecanoyl]oxy]propyl] phosphate
CID 102215324
[(2R)-3-hexadecanoyloxy-2-[(12R)-12-methyltetradecanoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172897709
[(2S)-3-hexadecoxy-2-(4-methyloctadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10818929
[(2R)-3-decanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 163360586
(2-hexadecanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138233284
(2-docosanoyloxy-3-octanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138183884
[(2R)-3-heptadecanoyloxy-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778800
[(2R)-2-docosanoyloxy-3-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779050

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 177495077) is [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC(C)CCCC(C)CCCC(C)CCCC(C)C(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LZOXEEGMHZBKGH-MROBFMCTSA-N. The full InChI is InChI=1S/C46H92NO8P/c1-36(2)20-14-22-38(5)24-16-26-40(7)28-18-30-42(9)45(48)52-34-44(35-54-56(50,51)53-33-32-47(11,12)13)55-46(49)43(10)31-19-29-41(8)27-17-25-39(6)23-15-21-37(3)4/h36-44H,14-35H2,1-13H3/t38?,39?,40?,41?,42?,43?,44-/m1/s1.
What are the key properties of [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 818.21 g/mol, XLogP of 11.80, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177495077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).