2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C27H57NO6P+ — CID 22841022

IUPAC2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCO[C@H]1CCCO[C@H]1COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-26-20-19-23-32-27(26)25-34-35(29,30)33-24-21-28(2,3)4/h26-27H,5-25H2,1-4H3/p+1/t26-,27-/m0/s1
InChIKeyIRBULEBTPCCAHZ-SVBPBHIXSA-O
MW522.73 g/mol
LogP6.87
Rot. Bonds23

About 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 22841022) has the molecular formula C27H57NO6P+ and a molecular weight of 522.73 g/mol. Its IUPAC name is 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID22841022
Molecular FormulaC27H57NO6P+
Molecular Weight522.73 g/mol
Exact Mass522.39
IUPAC Name2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCO[C@H]1CCCO[C@H]1COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-26-20-19-23-32-27(26)25-34-35(29,30)33-24-21-28(2,3)4/h26-27H,5-25H2,1-4H3/p+1/t26-,27-/m0/s1
InChIKeyIRBULEBTPCCAHZ-SVBPBHIXSA-O
XLogP6.87
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 56.87
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,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
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59440780
2-[[(2S,5R)-5-heptadecyl-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium hydroxide
CID 10347218
[(1S,2R)-2-icosoxycyclopentyl]methyl 2-(trimethylazaniumyl)ethyl phosphate
CID 56971024
cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 45273064
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
[(2S,3R)-2-(hexadecoxymethyl)oxan-3-yl] 2-pyridin-1-ium-1-ylethyl hydrogen phosphate
CID 54425811
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 22841022) is 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCCCCCCO[C@H]1CCCO[C@H]1COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is IRBULEBTPCCAHZ-SVBPBHIXSA-O. The full InChI is InChI=1S/C27H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-31-26-20-19-23-32-27(26)25-34-35(29,30)33-24-21-28(2,3)4/h26-27H,5-25H2,1-4H3/p+1/t26-,27-/m0/s1.
What are the key properties of 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 522.73 g/mol, XLogP of 6.87, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-3-hexadecoxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 22841022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).