[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C57H103N2O7P — CID 164504474

IUPAC[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(/C=C/CCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C/C/C=C/CC
InChIInChI=1S/C57H103N2O7P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)58-54(53-65-67(62,63)64-52-51-59(4,5)6)55(48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)66-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,29,32,45,48,54-55H,7-9,12,15-18,21,24-28,30-31,33-44,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10+,14-11+,22-19+,23-20+,32-29+,48-45+
InChIKeyZOBXEKCCEXGALF-OWUBUKFXSA-N
MW959.43 g/mol
LogP15.47
Rot. Bonds48

About [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164504474) has the molecular formula C57H103N2O7P and a molecular weight of 959.43 g/mol. Its IUPAC name is [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164504474
Molecular FormulaC57H103N2O7P
Molecular Weight959.43 g/mol
Exact Mass958.75
IUPAC Name[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(/C=C/CCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C/C/C=C/CC
InChIInChI=1S/C57H103N2O7P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)58-54(53-65-67(62,63)64-52-51-59(4,5)6)55(48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)66-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,29,32,45,48,54-55H,7-9,12,15-18,21,24-28,30-31,33-44,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10+,14-11+,22-19+,23-20+,32-29+,48-45+
InChIKeyZOBXEKCCEXGALF-OWUBUKFXSA-N
XLogP15.47
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds48
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.43
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507398
[(Z)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(14Z,17Z,20Z)-hexacosa-14,17,20-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164506734
[(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164504870
[(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164506512
[(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164501763
[(E)-2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164504478
[(E)-3-[(11E,14E)-heptadeca-11,14-dienoyl]oxy-2-[[(4E,7E,10E,13E,16E)-nonadeca-4,7,10,13,16-pentaenoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507200
[(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164502819
[(Z)-2-[[(Z)-heptadec-7-enoyl]amino]-3-[(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507930
[(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164508718
[(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507688
[(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164507019

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164504474) is [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/CCCCCCC(=O)OC(/C=C/CCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C/C/C=C/CC.
What is the InChIKey of [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZOBXEKCCEXGALF-OWUBUKFXSA-N. The full InChI is InChI=1S/C57H103N2O7P/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(60)58-54(53-65-67(62,63)64-52-51-59(4,5)6)55(48-45-42-39-36-33-30-27-24-21-18-15-12-9-3)66-57(61)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2/h10-11,13-14,19-20,22-23,29,32,45,48,54-55H,7-9,12,15-18,21,24-28,30-31,33-44,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10+,14-11+,22-19+,23-20+,32-29+,48-45+.
What are the key properties of [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 959.43 g/mol, XLogP of 15.47, 48 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[(11E,14E)-heptadeca-11,14-dienoyl]amino]-3-[(8E,11E,14E)-heptadeca-8,11,14-trienoyl]oxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164504474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).