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

C30H62N2O6P+ — CID 10438123

IUPAC2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCC(COP(=O)(O)OCC[N+](C)(C)C)C1
InChIInChI=1S/C30H61N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36-30(33)31-23-21-22-29(27-31)28-38-39(34,35)37-26-24-32(2,3)4/h29H,5-28H2,1-4H3/p+1
InChIKeyLIMZGBKPTHEVDT-UHFFFAOYSA-O
MW577.81 g/mol
LogP7.94
Rot. Bonds24

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

2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 10438123) has the molecular formula C30H62N2O6P+ and a molecular weight of 577.81 g/mol. Its IUPAC name is 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID10438123
Molecular FormulaC30H62N2O6P+
Molecular Weight577.81 g/mol
Exact Mass577.43
IUPAC Name2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCC(COP(=O)(O)OCC[N+](C)(C)C)C1
InChIInChI=1S/C30H61N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36-30(33)31-23-21-22-29(27-31)28-38-39(34,35)37-26-24-32(2,3)4/h29H,5-28H2,1-4H3/p+1
InChIKeyLIMZGBKPTHEVDT-UHFFFAOYSA-O
XLogP7.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 57.94
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

2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide
CID 19800025
2-[hydroxy-[(1-octadecoxycarbonylpyrrolidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium hydroxide
CID 19800026
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
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-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841022
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium (CID 10438123) is 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCOC(=O)N1CCCC(COP(=O)(O)OCC[N+](C)(C)C)C1.
What is the InChIKey of 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is LIMZGBKPTHEVDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H61N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36-30(33)31-23-21-22-29(27-31)28-38-39(34,35)37-26-24-32(2,3)4/h29H,5-28H2,1-4H3/p+1.
What are the key properties of 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 577.81 g/mol, XLogP of 7.94, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[(1-octadecoxycarbonylpiperidin-3-yl)methoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 10438123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).