2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate

C45H90NO8P — CID 59988052

IUPAC2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C45H90NO8P/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/h35-43H,11-34,46H2,1-10H3,(H,49,50)
InChIKeyXLPHMKQBBCKEFO-UHFFFAOYSA-N
MW804.19 g/mol
LogP11.12
Rot. Bonds37

About 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate

2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate (PubChem CID 59988052) has the molecular formula C45H90NO8P and a molecular weight of 804.19 g/mol. Its IUPAC name is 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate.

Molecular Properties

Compound Name2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
PubChem CID59988052
Molecular FormulaC45H90NO8P
Molecular Weight804.19 g/mol
Exact Mass803.64
IUPAC Name2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate
SMILESCC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C45H90NO8P/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/h35-43H,11-34,46H2,1-10H3,(H,49,50)
InChIKeyXLPHMKQBBCKEFO-UHFFFAOYSA-N
XLogP11.12
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.19
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', '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
[(2R)-2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 2,3-dihydroxypropyl phosphate
CID 169049655
2-azaniumylethyl [(2S)-3-(12,12-dimethyltridecanoyloxy)-2-(13-methyltetradecanoyloxy)propyl] phosphate
CID 176746519
2-azaniumylethyl [(2S)-3-(12-methyltetradecanoyloxy)-2-pentadecanoyloxypropyl] phosphate
CID 176746524
2-azaniumylethyl [(2R)-2,3-di(heptadecanoyloxy)propyl] phosphate
CID 46891874
2-azaniumylethyl [(2S)-2,3-di(octadecanoyloxy)propyl] phosphate
CID 172897708
[(2R)-2,3-bis(2,6,10,14-tetramethylpentadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177495077
2-amino-3-hydroxypropanoic acid;[3-phosphonooxy-2-(3,7,11,15-tetramethylhexadecanoyloxy)propyl] 3,7,11,15-tetramethylhexadecanoate
CID 175266843
2-azaniumylethyl [(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 102515099
2-azaniumylethyl (3-hexadecanoyloxy-2-octadeca-9,12-dienoyloxypropyl) phosphate
CID 25203060
2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-[(8Z,11Z)-octadeca-8,11-dienoyl]oxypropyl] phosphate
CID 6473726
2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propoxy-[2-(methylamino)ethoxy]-oxophosphanium
CID 170128496

Frequently Asked Questions

What is the IUPAC name of 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate?
The IUPAC name of 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate (CID 59988052) is 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate.
What is the SMILES notation for 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate?
The canonical SMILES for 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate is CC(C)CCCC(C)CCCC(C)CCCC(C)CC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate?
The InChIKey is XLPHMKQBBCKEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H90NO8P/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/h35-43H,11-34,46H2,1-10H3,(H,49,50).
What are the key properties of 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate?
2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate has a molecular weight of 804.19 g/mol, XLogP of 11.12, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumylethyl 2,3-bis(3,7,11,15-tetramethylhexadecanoyloxy)propyl phosphate is sourced from PubChem (CID 59988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).