2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium

C37H76N2O6P+ — CID 134779503

IUPAC2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,35-36,40H,6-19,21,23-34H2,1-5H3,(H-,38,41,42,43)/p+1/b22-20+/t35-,36+/m0/s1
InChIKeyXQUHPCNCCRRHEF-DSUSRYJYSA-O
MW676.00 g/mol
LogP9.63
Rot. Bonds34

About 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134779503) has the molecular formula C37H76N2O6P+ and a molecular weight of 676.00 g/mol. Its IUPAC name is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID134779503
Molecular FormulaC37H76N2O6P+
Molecular Weight676.00 g/mol
Exact Mass675.54
IUPAC Name2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCC/C=C/CCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,35-36,40H,6-19,21,23-34H2,1-5H3,(H-,38,41,42,43)/p+1/b22-20+/t35-,36+/m0/s1
InChIKeyXQUHPCNCCRRHEF-DSUSRYJYSA-O
XLogP9.63
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.00
LogP ≤ 59.63
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-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium with MolForge

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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-[3-hydroxy-2-[[(Z)-tricos-11-enoyl]amino]octacosoxy]phosphoryl]oxyethyl-trimethylazanium
CID 138208179

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134779503) is 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/CCCC[C@@H](O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XQUHPCNCCRRHEF-DSUSRYJYSA-O. The full InChI is InChI=1S/C37H75N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)35(34-45-46(42,43)44-33-32-39(3,4)5)38-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,35-36,40H,6-19,21,23-34H2,1-5H3,(H-,38,41,42,43)/p+1/b22-20+/t35-,36+/m0/s1.
What are the key properties of 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 676.00 g/mol, XLogP of 9.63, 34 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-(pentadecanoylamino)heptadec-8-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134779503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).