2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H51NO8P- — CID 167714243

IUPAC2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES[CH2-]C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC[CH2-])COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H51NO8P/c1-6-8-10-12-13-14-15-16-18-20-27(30)36-25(23-33-26(29)19-17-11-9-7-2)24-35-37(31,32)34-22-21-28(3,4)5/h8,10,25H,1-2,6-7,9,11-24H2,3-5H3,(H,31,32)/q-1/b10-8+/t25-/m0/s1
InChIKeyVSQAKOKAXRKTHY-NRGMSUJUSA-N
MW548.68 g/mol
LogP5.58
Rot. Bonds24

About 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 167714243) has the molecular formula C27H51NO8P- and a molecular weight of 548.68 g/mol. Its IUPAC name is 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID167714243
Molecular FormulaC27H51NO8P-
Molecular Weight548.68 g/mol
Exact Mass548.34
IUPAC Name2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES[CH2-]C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC[CH2-])COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H51NO8P/c1-6-8-10-12-13-14-15-16-18-20-27(30)36-25(23-33-26(29)19-17-11-9-7-2)24-35-37(31,32)34-22-21-28(3,4)5/h8,10,25H,1-2,6-7,9,11-24H2,3-5H3,(H,31,32)/q-1/b10-8+/t25-/m0/s1
InChIKeyVSQAKOKAXRKTHY-NRGMSUJUSA-N
XLogP5.58
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 71720896
2-[hydroxy-[(2R)-3-[(Z)-nonadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 52922996
2-[[(2S)-3-[(E)-docos-13-enoyl]oxy-2-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134785631
2-[[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138212479
2-[[(2S)-3-henicosanoyloxy-2-[(E)-hexadec-7-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134741199
2-[[(2R)-2-hexadecanoyloxy-3-octadec-9-enoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 54282614
2-[[(2R)-3-dodecanoyloxy-2-[(E)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134783884
2-[[(2R)-3-[(Z)-docos-11-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 52923522
2-[[(2R)-3-dodecanoyloxy-2-[(E)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134782514
2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134718577
2-[[(2R)-3-decanoyloxy-2-[(E)-docos-13-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134754122
2-[hydroxy-[2-[(Z)-pentadec-9-enoyl]oxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138215478

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 167714243) is 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is [CH2-]C/C=C/CCCCCCCC(=O)O[C@@H](COC(=O)CCCCC[CH2-])COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VSQAKOKAXRKTHY-NRGMSUJUSA-N. The full InChI is InChI=1S/C27H51NO8P/c1-6-8-10-12-13-14-15-16-18-20-27(30)36-25(23-33-26(29)19-17-11-9-7-2)24-35-37(31,32)34-22-21-28(3,4)5/h8,10,25H,1-2,6-7,9,11-24H2,3-5H3,(H,31,32)/q-1/b10-8+/t25-/m0/s1.
What are the key properties of 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 548.68 g/mol, XLogP of 5.58, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[(E)-dodec-9-enoyl]oxy-3-heptanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 167714243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).