2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium

C25H55NO3P+ — CID 174480376

IUPAC2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H54NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(27,28)29-24-23-26(2,3)4/h5-25H2,1-4H3/p+1
InChIKeyUEZICDINROQSGM-UHFFFAOYSA-O
MW448.69 g/mol
LogP7.94
Rot. Bonds23

About 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 174480376) has the molecular formula C25H55NO3P+ and a molecular weight of 448.69 g/mol. Its IUPAC name is 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
PubChem CID174480376
Molecular FormulaC25H55NO3P+
Molecular Weight448.69 g/mol
Exact Mass448.39
IUPAC Name2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C25H54NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(27,28)29-24-23-26(2,3)4/h5-25H2,1-4H3/p+1
InChIKeyUEZICDINROQSGM-UHFFFAOYSA-O
XLogP7.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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(pentadecyl)phosphoryl]oxyethyl-trimethylazanium
CID 135313648
heptoxy(octadecyl)phosphinic acid
CID 139947141
decoxy(decyl)phosphinic acid;iron
CID 87601920
dodecyl(nonoxy)phosphinic acid
CID 139947157
hexyl(pentoxy)phosphinic acid
CID 139947056
butyl(decoxy)phosphinic acid
CID 139947140
butyl(hexoxy)phosphinic acid
CID 15271220
2-[[hydroxy(pentadecoxy)phosphoryl]methoxy]ethyl-trimethylazanium
CID 10046997
butane;ethoxy(hexyl)phosphinic acid
CID 174841560
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium (CID 174480376) is 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is UEZICDINROQSGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H54NO3P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30(27,28)29-24-23-26(2,3)4/h5-25H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 448.69 g/mol, XLogP of 7.94, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(icosyl)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 174480376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).