[(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C65H127N2O7P — CID 164508356

IUPAC[(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H127N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-33-34-36-38-40-43-46-49-52-55-58-65(69)74-63(56-53-50-47-44-41-24-21-18-15-12-9-3)62(61-73-75(70,71)72-60-59-67(4,5)6)66-64(68)57-54-51-48-45-42-39-37-35-30-28-26-23-20-17-14-11-8-2/h28,30,53,56,62-63H,7-27,29,31-52,54-55,57-61H2,1-6H3,(H-,66,68,70,71)/b30-28+,56-53+
InChIKeyZVSFENFNDJWBGX-JWGQDPNTSA-N
MW1079.71 g/mol
LogP19.49
Rot. Bonds60

About [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164508356) has the molecular formula C65H127N2O7P and a molecular weight of 1079.71 g/mol. Its IUPAC name is [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164508356
Molecular FormulaC65H127N2O7P
Molecular Weight1079.71 g/mol
Exact Mass1078.94
IUPAC Name[(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C/CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C65H127N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-33-34-36-38-40-43-46-49-52-55-58-65(69)74-63(56-53-50-47-44-41-24-21-18-15-12-9-3)62(61-73-75(70,71)72-60-59-67(4,5)6)66-64(68)57-54-51-48-45-42-39-37-35-30-28-26-23-20-17-14-11-8-2/h28,30,53,56,62-63H,7-27,29,31-52,54-55,57-61H2,1-6H3,(H-,66,68,70,71)/b30-28+,56-53+
InChIKeyZVSFENFNDJWBGX-JWGQDPNTSA-N
XLogP19.49
TPSA113.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds60
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.71
LogP ≤ 519.49
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-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164506822
[(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
[(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 164510057
[(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
[(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
[(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)-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-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164508356) is [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZVSFENFNDJWBGX-JWGQDPNTSA-N. The full InChI is InChI=1S/C65H127N2O7P/c1-7-10-13-16-19-22-25-27-29-31-32-33-34-36-38-40-43-46-49-52-55-58-65(69)74-63(56-53-50-47-44-41-24-21-18-15-12-9-3)62(61-73-75(70,71)72-60-59-67(4,5)6)66-64(68)57-54-51-48-45-42-39-37-35-30-28-26-23-20-17-14-11-8-2/h28,30,53,56,62-63H,7-27,29,31-52,54-55,57-61H2,1-6H3,(H-,66,68,70,71)/b30-28+,56-53+.
What are the key properties of [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1079.71 g/mol, XLogP of 19.49, 60 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[(E)-icos-11-enoyl]amino]-3-tetracosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164508356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).