2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium

C56H114N2O6P+ — CID 138208179

IUPAC2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-55(59)54(53-64-65(61,62)63-52-51-58(3,4)5)57-56(60)50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h27,32,54-55,59H,6-26,28-31,33-53H2,1-5H3,(H-,57,60,61,62)/p+1/b32-27-
InChIKeyMAOFHMFLQBAPKU-MXNGAVTRSA-O
MW942.51 g/mol
LogP17.04
Rot. Bonds53

About 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 138208179) has the molecular formula C56H114N2O6P+ and a molecular weight of 942.51 g/mol. Its IUPAC name is 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID138208179
Molecular FormulaC56H114N2O6P+
Molecular Weight942.51 g/mol
Exact Mass941.84
IUPAC Name2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C56H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-55(59)54(53-64-65(61,62)63-52-51-58(3,4)5)57-56(60)50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h27,32,54-55,59H,6-26,28-31,33-53H2,1-5H3,(H-,57,60,61,62)/p+1/b32-27-
InChIKeyMAOFHMFLQBAPKU-MXNGAVTRSA-O
XLogP17.04
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.51
LogP ≤ 517.04
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-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(E,2S,3R)-2-[[(E)-hexacos-17-enoyl]amino]-3-hydroxynonadec-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134765380
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-tetracos-15-enoyl]amino]docos-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134756403
2-[[(E,2S,3R)-2-[[(E)-hexadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134720482
2-[[2-[[(Z)-docos-11-enoyl]amino]-3-hydroxytetradecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138271042
2-[[(E,2S,3R)-2-[[(E)-heptadec-9-enoyl]amino]-3-hydroxyicos-8-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134753573
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]tetracosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138271430
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]octadecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138300825
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[[(E)-octadec-9-enoyl]amino]heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134727399
2-[hydroxy-[3-hydroxy-2-[[(Z)-pentacos-11-enoyl]amino]triacontoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138233145
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(tetradecanoylamino)hexadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134719992
2-[[(2S,3R)-2-[[(E)-hexacos-17-enoyl]amino]-3-hydroxyhexadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134760256
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134779503

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium (CID 138208179) is 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is MAOFHMFLQBAPKU-MXNGAVTRSA-O. The full InChI is InChI=1S/C56H113N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-33-35-37-39-41-43-45-47-49-55(59)54(53-64-65(61,62)63-52-51-58(3,4)5)57-56(60)50-48-46-44-42-40-38-36-34-32-27-25-23-21-19-17-15-13-11-9-7-2/h27,32,54-55,59H,6-26,28-31,33-53H2,1-5H3,(H-,57,60,61,62)/p+1/b32-27-.
What are the key properties of 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 942.51 g/mol, XLogP of 17.04, 53 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138208179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).