2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C48H97NO8P+ — CID 18656919

IUPAC2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C48H96NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h38-46H,14-37H2,1-13H3/p+1/t40?,41?,42?,43?,44?,45?,46-/m1/s1
InChIKeyUKDDQGWMHWQMBI-SOFRWFQSSA-O
MW847.28 g/mol
LogP13.21
Rot. Bonds38

About 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 18656919) has the molecular formula C48H97NO8P+ and a molecular weight of 847.28 g/mol. Its IUPAC name is 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID18656919
Molecular FormulaC48H97NO8P+
Molecular Weight847.28 g/mol
Exact Mass846.69
IUPAC Name2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C48H96NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h38-46H,14-37H2,1-13H3/p+1/t40?,41?,42?,43?,44?,45?,46-/m1/s1
InChIKeyUKDDQGWMHWQMBI-SOFRWFQSSA-O
XLogP13.21
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.28
LogP ≤ 513.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 25031735
2-[2,3-bis[(3,7,11-triethyl-15-methylheptadecanoyl)oxy]propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 176967702
2-[hydroxy-[(2R,6R,10R,14R)-6,10,14,18-tetramethyl-4-oxo-2-[[(3S,11R)-3,11,15-trimethylhexadecanoyl]oxymethyl]nonadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 125121088
2-[[(2R)-2,3-bis(8-methylheptadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22885235
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
2-[[(2S)-2,3-bis[[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175045939
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 91547575
2-[hydroxy-[(2R)-3-(4-methyloctadecanoyloxy)-2-octadecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101047772
2-[[(2R)-2,3-bis(11-sulfanylundecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841545
2-[[(2R)-2-henicosanoyloxy-3-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313071
2-[hydroxy-[(2S)-3-octanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172643909

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 18656919) is 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is UKDDQGWMHWQMBI-SOFRWFQSSA-O. The full InChI is InChI=1S/C48H96NO8P/c1-38(2)20-14-22-40(5)24-16-26-42(7)28-18-30-44(9)34-47(50)54-36-46(37-56-58(52,53)55-33-32-49(11,12)13)57-48(51)35-45(10)31-19-29-43(8)27-17-25-41(6)23-15-21-39(3)4/h38-46H,14-37H2,1-13H3/p+1/t40?,41?,42?,43?,44?,45?,46-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 847.28 g/mol, XLogP of 13.21, 38 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 18656919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).