2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide

C27H58NO7P — CID 10347218

IUPAC2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCC[C@@H]1CO[C@H](COP(=O)(O)OCC[N+](C)(C)C)CO1.[OH-]
InChIInChI=1S/C27H56NO6P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23-32-27(24-31-26)25-34-35(29,30)33-22-21-28(2,3)4;/h26-27H,5-25H2,1-4H3;1H2/t26-,27+;/m1./s1
InChIKeyXKTYNYBQJYTYNW-OUPRKWGVSA-N
MW539.74 g/mol
LogP6.69
Rot. Bonds23

About 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide

2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide (PubChem CID 10347218) has the molecular formula C27H58NO7P and a molecular weight of 539.74 g/mol. Its IUPAC name is 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide.

Molecular Properties

Compound Name2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
PubChem CID10347218
Molecular FormulaC27H58NO7P
Molecular Weight539.74 g/mol
Exact Mass539.40
IUPAC Name2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
SMILESCCCCCCCCCCCCCCCCC[C@@H]1CO[C@H](COP(=O)(O)OCC[N+](C)(C)C)CO1.[OH-]
InChIInChI=1S/C27H56NO6P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23-32-27(24-31-26)25-34-35(29,30)33-22-21-28(2,3)4;/h26-27H,5-25H2,1-4H3;1H2/t26-,27+;/m1./s1
InChIKeyXKTYNYBQJYTYNW-OUPRKWGVSA-N
XLogP6.69
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.74
LogP ≤ 56.69
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-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378604
2-[[(2R,3R)-3-(hexadecoxymethyl)-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378595
2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841022
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
2-[[(2R)-3-[10-[(1S,2R)-2-hexylcyclopropyl]decanoyloxy]-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11800484
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 13036439
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide?
The IUPAC name of 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide (CID 10347218) is 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide.
What is the SMILES notation for 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide?
The canonical SMILES for 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide is CCCCCCCCCCCCCCCCC[C@@H]1CO[C@H](COP(=O)(O)OCC[N+](C)(C)C)CO1.[OH-].
What is the InChIKey of 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide?
The InChIKey is XKTYNYBQJYTYNW-OUPRKWGVSA-N. The full InChI is InChI=1S/C27H56NO6P.H2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23-32-27(24-31-26)25-34-35(29,30)33-22-21-28(2,3)4;/h26-27H,5-25H2,1-4H3;1H2/t26-,27+;/m1./s1.
What are the key properties of 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide?
2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide has a molecular weight of 539.74 g/mol, XLogP of 6.69, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide is sourced from PubChem (CID 10347218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).