2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium

C28H61NO6PS+ — CID 13036439

IUPAC2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCS(=O)(=O)CCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C28H60NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-37(32,33)28-23-25-34-36(30,31)35-26-24-29(2,3)4/h5-28H2,1-4H3/p+1
InChIKeySVKZVUKIJJSGLF-UHFFFAOYSA-O
MW570.84 g/mol
LogP7.67
Rot. Bonds28

About 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 13036439) has the molecular formula C28H61NO6PS+ and a molecular weight of 570.84 g/mol. Its IUPAC name is 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID13036439
Molecular FormulaC28H61NO6PS+
Molecular Weight570.84 g/mol
Exact Mass570.40
IUPAC Name2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCCCS(=O)(=O)CCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C28H60NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-37(32,33)28-23-25-34-36(30,31)35-26-24-29(2,3)4/h5-28H2,1-4H3/p+1
InChIKeySVKZVUKIJJSGLF-UHFFFAOYSA-O
XLogP7.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.84
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy(octadecoxy)phosphoryl]oxyethyl-dimethyl-propan-2-ylazanium
CID 164941050
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-hexadecyl-dimethylazanium
CID 71587939
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
hexyl nonyl hydrogen phosphate
CID 23169649

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium (CID 13036439) is 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCS(=O)(=O)CCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is SVKZVUKIJJSGLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H60NO6PS/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-37(32,33)28-23-25-34-36(30,31)35-26-24-29(2,3)4/h5-28H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 570.84 g/mol, XLogP of 7.67, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 13036439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).