ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium

C24H51NO4P+ — CID 91176227

IUPACethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(O)OCC[N+](C)(C)CC
InChIInChI=1S/C24H50NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-30(26,27)29-24-22-25(3,4)6-2/h13-14H,5-12,15-24H2,1-4H3/p+1
InChIKeyWBKQSZSTGXWDET-UHFFFAOYSA-O
MW448.65 g/mol
LogP7.25
Rot. Bonds22

About ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium

ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium (PubChem CID 91176227) has the molecular formula C24H51NO4P+ and a molecular weight of 448.65 g/mol. Its IUPAC name is ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
PubChem CID91176227
Molecular FormulaC24H51NO4P+
Molecular Weight448.65 g/mol
Exact Mass448.36
IUPAC Nameethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium
SMILESCCCCCCCCC=CCCCCCCCCOP(=O)(O)OCC[N+](C)(C)CC
InChIInChI=1S/C24H50NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-30(26,27)29-24-22-25(3,4)6-2/h13-14H,5-12,15-24H2,1-4H3/p+1
InChIKeyWBKQSZSTGXWDET-UHFFFAOYSA-O
XLogP7.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675

Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium?
The IUPAC name of ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium (CID 91176227) is ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium.
What is the SMILES notation for ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium?
The canonical SMILES for ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium is CCCCCCCCC=CCCCCCCCCOP(=O)(O)OCC[N+](C)(C)CC.
What is the InChIKey of ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium?
The InChIKey is WBKQSZSTGXWDET-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50NO4P/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-28-30(26,27)29-24-22-25(3,4)6-2/h13-14H,5-12,15-24H2,1-4H3/p+1.
What are the key properties of ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium?
ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium has a molecular weight of 448.65 g/mol, XLogP of 7.25, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[hydroxy(octadec-9-enoxy)phosphoryl]oxyethyl]-dimethylazanium is sourced from PubChem (CID 91176227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).