2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C65H130N2O6P+ — CID 138123230

IUPAC2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(69)66-63(62-73-74(70,71)72-61-60-67(3,4)5)64(68)58-56-54-52-50-48-46-44-42-40-38-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,56,58,63-64,68H,6-31,34-55,57,59-62H2,1-5H3,(H-,66,69,70,71)/p+1/b33-32-,58-56+
InChIKeyAXFRREOBRSBJJX-HCDLQERLSA-O
MW1066.74 g/mol
LogP20.33
Rot. Bonds61

About 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138123230) has the molecular formula C65H130N2O6P+ and a molecular weight of 1066.74 g/mol. Its IUPAC name is 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID138123230
Molecular FormulaC65H130N2O6P+
Molecular Weight1066.74 g/mol
Exact Mass1065.97
IUPAC Name2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(69)66-63(62-73-74(70,71)72-61-60-67(3,4)5)64(68)58-56-54-52-50-48-46-44-42-40-38-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,56,58,63-64,68H,6-31,34-55,57,59-62H2,1-5H3,(H-,66,69,70,71)/p+1/b33-32-,58-56+
InChIKeyAXFRREOBRSBJJX-HCDLQERLSA-O
XLogP20.33
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds61
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.74
LogP ≤ 520.33
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)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-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-[[(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-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138123230) is 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is AXFRREOBRSBJJX-HCDLQERLSA-O. The full InChI is InChI=1S/C65H129N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-33-34-35-37-39-41-43-45-47-49-51-53-55-57-59-65(69)66-63(62-73-74(70,71)72-61-60-67(3,4)5)64(68)58-56-54-52-50-48-46-44-42-40-38-36-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h32-33,56,58,63-64,68H,6-31,34-55,57,59-62H2,1-5H3,(H-,66,69,70,71)/p+1/b33-32-,58-56+.
What are the key properties of 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1066.74 g/mol, XLogP of 20.33, 61 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxynonacos-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138123230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).