2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C67H130N2O7P+ — CID 164500302

IUPAC2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C67H129N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-66(70)68-64(63-75-77(72,73)74-62-61-69(4,5)6)65(58-55-52-49-46-43-40-27-24-21-18-15-12-9-3)76-67(71)60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h28-31,55,58,64-65H,7-27,32-54,56-57,59-63H2,1-6H3,(H-,68,70,72,73)/p+1/b30-28+,31-29+,58-55+
InChIKeyZFZQYNIOCWGZTF-PQSRFLROSA-O
MW1106.76 g/mol
LogP20.68
Rot. Bonds61

About 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164500302) has the molecular formula C67H130N2O7P+ and a molecular weight of 1106.76 g/mol. Its IUPAC name is 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID164500302
Molecular FormulaC67H130N2O7P+
Molecular Weight1106.76 g/mol
Exact Mass1105.96
IUPAC Name2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C67H129N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-66(70)68-64(63-75-77(72,73)74-62-61-69(4,5)6)65(58-55-52-49-46-43-40-27-24-21-18-15-12-9-3)76-67(71)60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h28-31,55,58,64-65H,7-27,32-54,56-57,59-63H2,1-6H3,(H-,68,70,72,73)/p+1/b30-28+,31-29+,58-55+
InChIKeyZFZQYNIOCWGZTF-PQSRFLROSA-O
XLogP20.68
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.76
LogP ≤ 520.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164506748
2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164505730
2-[hydroxy-[(E)-2-[[(16Z,19Z,22Z)-octacosa-16,19,22-trienoyl]amino]-3-tetracosanoyloxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164500454
2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164506299
2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164503447
2-[hydroxy-[(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164508719
2-[[(Z)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-[[(18Z,21Z,24Z)-triaconta-18,21,24-trienoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164506683
2-[hydroxy-[(Z)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-[[(E)-tetracos-15-enoyl]amino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164507647
2-[[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(4E,7Z)-hexadeca-4,7-dienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164505529
2-[[(Z)-2-[[(4E,7Z)-hexadeca-4,7-dienoyl]amino]-3-[(13Z,16Z,19Z,22Z)-octacosa-13,16,19,22-tetraenoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 164503315
2-[hydroxy-[(E)-2-(nonadecanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyoctadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164502041
2-[hydroxy-[(E)-2-(octacosanoylamino)-3-[(15Z,18Z,21Z,24Z,27Z)-triaconta-15,18,21,24,27-pentaenoyl]oxyheptadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 164507182

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164500302) is 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZFZQYNIOCWGZTF-PQSRFLROSA-O. The full InChI is InChI=1S/C67H129N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-38-41-44-47-50-53-56-59-66(70)68-64(63-75-77(72,73)74-62-61-69(4,5)6)65(58-55-52-49-46-43-40-27-24-21-18-15-12-9-3)76-67(71)60-57-54-51-48-45-42-39-37-35-33-31-29-26-23-20-17-14-11-8-2/h28-31,55,58,64-65H,7-27,32-54,56-57,59-63H2,1-6H3,(H-,68,70,72,73)/p+1/b30-28+,31-29+,58-55+.
What are the key properties of 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1106.76 g/mol, XLogP of 20.68, 61 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-[[(E)-docos-13-enoyl]amino]-3-[(E)-docos-13-enoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164500302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).