2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C44H89NO6P+ — CID 123741852

IUPAC2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(OP(=O)(O)OCC[N+](C)(C)C)C(O)CO
InChIInChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(43(47)42-46,51-52(48,49)50-41-40-45(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43,46-47H,6-19,24-42H2,1-5H3/p+1
InChIKeyALHAJKGTJMDUTI-UHFFFAOYSA-O
MW759.17 g/mol
LogP12.77
Rot. Bonds40

About 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 123741852) has the molecular formula C44H89NO6P+ and a molecular weight of 759.17 g/mol. Its IUPAC name is 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID123741852
Molecular FormulaC44H89NO6P+
Molecular Weight759.17 g/mol
Exact Mass758.64
IUPAC Name2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(OP(=O)(O)OCC[N+](C)(C)C)C(O)CO
InChIInChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(43(47)42-46,51-52(48,49)50-41-40-45(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43,46-47H,6-19,24-42H2,1-5H3/p+1
InChIKeyALHAJKGTJMDUTI-UHFFFAOYSA-O
XLogP12.77
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.17
LogP ≤ 512.77
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-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium with MolForge

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Related Compounds

2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
19-(1,2-dihydroxyethyl)-19-hydroxyheptatriaconta-9,28-diene-18,20-dione;trimethyl(2-phosphonooxyethyl)azanium
CID 173499910
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[[(E)-dec-1-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11573327
2-[hydroxy(non-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87338323
2-[hydroxy-[(2R)-2-hydroxy-3-octadec-3-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 163195466
2-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-4-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10601712
[5-hydroxy-4-[hydroxy-[(Z)-3-hydroxyhenicos-12-en-3-yl]oxyphosphoryl]pentyl]-trimethylazanium
CID 88613599
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791

Frequently Asked Questions

What is the IUPAC name of 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 123741852) is 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(OP(=O)(O)OCC[N+](C)(C)C)C(O)CO.
What is the InChIKey of 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ALHAJKGTJMDUTI-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-44(43(47)42-46,51-52(48,49)50-41-40-45(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,43,46-47H,6-19,24-42H2,1-5H3/p+1.
What are the key properties of 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 759.17 g/mol, XLogP of 12.77, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[19-(1,2-dihydroxyethyl)heptatriaconta-9,28-dien-19-yloxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 123741852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).