2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C61H122N2O6P+ — CID 138277946

IUPAC2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-34-36-38-40-42-44-46-48-50-52-54-60(64)59(58-69-70(66,67)68-57-56-63(3,4)5)62-61(65)55-53-51-49-47-45-43-41-39-37-35-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,52,54,59-60,64H,6-34,36,38-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/p+1/b37-35-,54-52+
InChIKeyVCRUQRIKKBJFIQ-BRFGEUSESA-O
MW1010.63 g/mol
LogP18.77
Rot. Bonds57

About 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138277946) has the molecular formula C61H122N2O6P+ and a molecular weight of 1010.63 g/mol. Its IUPAC name is 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138277946
Molecular FormulaC61H122N2O6P+
Molecular Weight1010.63 g/mol
Exact Mass1009.90
IUPAC Name2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C61H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-34-36-38-40-42-44-46-48-50-52-54-60(64)59(58-69-70(66,67)68-57-56-63(3,4)5)62-61(65)55-53-51-49-47-45-43-41-39-37-35-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,52,54,59-60,64H,6-34,36,38-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/p+1/b37-35-,54-52+
InChIKeyVCRUQRIKKBJFIQ-BRFGEUSESA-O
XLogP18.77
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds57
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.63
LogP ≤ 518.77
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-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]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-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]hexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138217421
2-[hydroxy-[(E)-3-hydroxy-2-[[(Z)-pentatriacont-20-enoyl]amino]tetracos-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138305509

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138277946) is 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VCRUQRIKKBJFIQ-BRFGEUSESA-O. The full InChI is InChI=1S/C61H121N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-34-36-38-40-42-44-46-48-50-52-54-60(64)59(58-69-70(66,67)68-57-56-63(3,4)5)62-61(65)55-53-51-49-47-45-43-41-39-37-35-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h35,37,52,54,59-60,64H,6-34,36,38-51,53,55-58H2,1-5H3,(H-,62,65,66,67)/p+1/b37-35-,54-52+.
What are the key properties of 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1010.63 g/mol, XLogP of 18.77, 57 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-[[(Z)-hexacos-11-enoyl]amino]-3-hydroxytriacont-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138277946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).