2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C64H128N2O6P+ — CID 138305509

IUPAC2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H127N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-39-25-23-21-19-17-15-13-11-9-7-2/h29-30,55,57,62-63,67H,6-28,31-54,56,58-61H2,1-5H3,(H-,65,68,69,70)/p+1/b30-29-,57-55+
InChIKeyYKDFOHRLOVDQST-ZGAGZYMKSA-O
MW1052.71 g/mol
LogP19.94
Rot. Bonds60

About 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138305509) has the molecular formula C64H128N2O6P+ and a molecular weight of 1052.71 g/mol. Its IUPAC name is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138305509
Molecular FormulaC64H128N2O6P+
Molecular Weight1052.71 g/mol
Exact Mass1051.95
IUPAC Name2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H127N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-39-25-23-21-19-17-15-13-11-9-7-2/h29-30,55,57,62-63,67H,6-28,31-54,56,58-61H2,1-5H3,(H-,65,68,69,70)/p+1/b30-29-,57-55+
InChIKeyYKDFOHRLOVDQST-ZGAGZYMKSA-O
XLogP19.94
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds60
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.71
LogP ≤ 519.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[[(E)-2-[[(Z)-henicos-9-enoyl]amino]-3-hydroxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138175682
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]icos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138290725
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(octadec-9-enoylamino)octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 172878200
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]octacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138153028
2-[[(E,2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxyicos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760321
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-tetracont-21-enoyl]amino]nonacos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138168872
2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxytetradec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134764544
2-[[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138223310
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138217825
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]tetradec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138270854
2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138277946
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138217421

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138305509) is 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YKDFOHRLOVDQST-ZGAGZYMKSA-O. The full InChI is InChI=1S/C64H127N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-58-64(68)65-62(61-72-73(69,70)71-60-59-66(3,4)5)63(67)57-55-53-51-49-47-45-43-41-39-25-23-21-19-17-15-13-11-9-7-2/h29-30,55,57,62-63,67H,6-28,31-54,56,58-61H2,1-5H3,(H-,65,68,69,70)/p+1/b30-29-,57-55+.
What are the key properties of 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1052.71 g/mol, XLogP of 19.94, 60 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138305509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).