2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C26H55NO6P+ — CID 102378604

IUPAC2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC[C@@H]1OCCO[C@H]1COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-26(31-23-22-30-25)24-33-34(28,29)32-21-20-27(2,3)4/h25-26H,5-24H2,1-4H3/p+1/t25-,26-/m0/s1
InChIKeyQGMNUORDRVUAHG-UIOOFZCWSA-O
MW508.70 g/mol
LogP6.48
Rot. Bonds22

About 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 102378604) has the molecular formula C26H55NO6P+ and a molecular weight of 508.70 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID102378604
Molecular FormulaC26H55NO6P+
Molecular Weight508.70 g/mol
Exact Mass508.38
IUPAC Name2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCC[C@@H]1OCCO[C@H]1COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-26(31-23-22-30-25)24-33-34(28,29)32-21-20-27(2,3)4/h25-26H,5-24H2,1-4H3/p+1/t25-,26-/m0/s1
InChIKeyQGMNUORDRVUAHG-UIOOFZCWSA-O
XLogP6.48
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.48
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-[[(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-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 22841022
2-[2-(hexadecylamino)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 13282780
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
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-[hydroxy(octadecan-2-yloxy)phosphoryl]oxyethyl-trimethylazanium
CID 174758014
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[hydroxy(3-icosylsulfonylpropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 13036439
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 102378604) is 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCC[C@@H]1OCCO[C@H]1COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is QGMNUORDRVUAHG-UIOOFZCWSA-O. The full InChI is InChI=1S/C26H54NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-26(31-23-22-30-25)24-33-34(28,29)32-21-20-27(2,3)4/h25-26H,5-24H2,1-4H3/p+1/t25-,26-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 508.70 g/mol, XLogP of 6.48, 22 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-hexadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 102378604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).