2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide

C29H61N2O7P — CID 19800026

IUPAC2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCC(COP(=O)(O)OCC[N+](C)(C)C)C1.[OH-]
InChIInChI=1S/C29H59N2O6P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-29(32)30-22-21-28(26-30)27-37-38(33,34)36-25-23-31(2,3)4;/h28H,5-27H2,1-4H3;1H2
InChIKeyVVYWEEVKOKEIQW-UHFFFAOYSA-N
MW580.79 g/mol
LogP7.37
Rot. Bonds24

About 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide

2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide (PubChem CID 19800026) has the molecular formula C29H61N2O7P and a molecular weight of 580.79 g/mol. Its IUPAC name is 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide.

Molecular Properties

Compound Name2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide
PubChem CID19800026
Molecular FormulaC29H61N2O7P
Molecular Weight580.79 g/mol
Exact Mass580.42
IUPAC Name2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCC(COP(=O)(O)OCC[N+](C)(C)C)C1.[OH-]
InChIInChI=1S/C29H59N2O6P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-29(32)30-22-21-28(26-30)27-37-38(33,34)36-25-23-31(2,3)4;/h28H,5-27H2,1-4H3;1H2
InChIKeyVVYWEEVKOKEIQW-UHFFFAOYSA-N
XLogP7.37
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.79
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide
CID 19800025
2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10438123
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[[(2R,3R)-3-(hexadecoxymethyl)-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378595
2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
CID 10347218
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[[3-hexadecoxy-2-(hexadecoxymethyl)-2-methylpropoxy]-hydroxyphosphoryl]oxy(213C)ethyl-trimethylazanium
CID 10580825
2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378604
2-[hydroxy-[(1R,2S)-2-(icosoxymethyl)cyclopentyl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 56970798

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide?
The IUPAC name of 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide (CID 19800026) is 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide.
What is the SMILES notation for 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide?
The canonical SMILES for 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide is CCCCCCCCCCCCCCCCCCOC(=O)N1CCC(COP(=O)(O)OCC[N+](C)(C)C)C1.[OH-].
What is the InChIKey of 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide?
The InChIKey is VVYWEEVKOKEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59N2O6P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-35-29(32)30-22-21-28(26-30)27-37-38(33,34)36-25-23-31(2,3)4;/h28H,5-27H2,1-4H3;1H2.
What are the key properties of 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide?
2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide has a molecular weight of 580.79 g/mol, XLogP of 7.37, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide is sourced from PubChem (CID 19800026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).