2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C20H43NO7P+ — CID 59440780

IUPAC2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC1CCCCO1
InChIInChI=1S/C20H42NO7P/c1-5-6-7-8-10-14-24-17-19(28-20-12-9-11-15-25-20)18-27-29(22,23)26-16-13-21(2,3)4/h19-20H,5-18H2,1-4H3/p+1
InChIKeyHKJWLEBAJWXFKG-UHFFFAOYSA-O
MW440.54 g/mol
LogP3.72
Rot. Bonds17

About 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 59440780) has the molecular formula C20H43NO7P+ and a molecular weight of 440.54 g/mol. Its IUPAC name is 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID59440780
Molecular FormulaC20H43NO7P+
Molecular Weight440.54 g/mol
Exact Mass440.28
IUPAC Name2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC1CCCCO1
InChIInChI=1S/C20H42NO7P/c1-5-6-7-8-10-14-24-17-19(28-20-12-9-11-15-25-20)18-27-29(22,23)26-16-13-21(2,3)4/h19-20H,5-18H2,1-4H3/p+1
InChIKeyHKJWLEBAJWXFKG-UHFFFAOYSA-O
XLogP3.72
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.72
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-[[(2R)-3-(6-aminohexoxy)-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10622969
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2-[[(2R)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
2-[(3-hexadecoxy-2-icosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10078942
2-[hydroxy-(2-tricosanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165199305
2-[hydroxy-(2-nonadecanoyloxy-3-tetracosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165237926
2-[hydroxy-[(2R)-3-octadecoxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 53481718
2-[(3-dodecoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165295623
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130

Frequently Asked Questions

What is the IUPAC name of 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 59440780) is 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC1CCCCO1.
What is the InChIKey of 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is HKJWLEBAJWXFKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H42NO7P/c1-5-6-7-8-10-14-24-17-19(28-20-12-9-11-15-25-20)18-27-29(22,23)26-16-13-21(2,3)4/h19-20H,5-18H2,1-4H3/p+1.
What are the key properties of 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 440.54 g/mol, XLogP of 3.72, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-heptoxy-2-(oxan-2-yloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 59440780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).