2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H61NO6P+ — CID 137333771

IUPAC2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCC
InChIInChI=1S/C28H60NO6P/c1-6-8-10-12-14-16-18-20-23-32-26-28(33-24-21-19-17-15-13-11-9-7-2)27-35-36(30,31)34-25-22-29(3,4)5/h28H,6-27H2,1-5H3/p+1/t28-/m1/s1
InChIKeyBUMZTVBKMJFBMI-MUUNZHRXSA-O
MW538.77 g/mol
LogP7.51
Rot. Bonds28

About 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 137333771) has the molecular formula C28H61NO6P+ and a molecular weight of 538.77 g/mol. Its IUPAC name is 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID137333771
Molecular FormulaC28H61NO6P+
Molecular Weight538.77 g/mol
Exact Mass538.42
IUPAC Name2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCC
InChIInChI=1S/C28H60NO6P/c1-6-8-10-12-14-16-18-20-23-32-26-28(33-24-21-19-17-15-13-11-9-7-2)27-35-36(30,31)34-25-22-29(3,4)5/h28H,6-27H2,1-5H3/p+1/t28-/m1/s1
InChIKeyBUMZTVBKMJFBMI-MUUNZHRXSA-O
XLogP7.51
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 57.51
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)-2-(6-carboxyhexoxy)-3-hexadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87144070
2-[[(2R)-2-hexadecoxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 177417483
2-[[2-(4-carboxybutoxy)-3-(15-carboxypentadecoxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 46194598
2-[[(2R)-2-acetyloxy-3-decoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 86289470
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
2-[hydroxy-(3-nonoxy-2-propanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165231518
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2-[hydroxy-(2-octadecanoyloxy-3-tricosoxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165210775

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 137333771) is 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCCCC.
What is the InChIKey of 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is BUMZTVBKMJFBMI-MUUNZHRXSA-O. The full InChI is InChI=1S/C28H60NO6P/c1-6-8-10-12-14-16-18-20-23-32-26-28(33-24-21-19-17-15-13-11-9-7-2)27-35-36(30,31)34-25-22-29(3,4)5/h28H,6-27H2,1-5H3/p+1/t28-/m1/s1.
What are the key properties of 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 538.77 g/mol, XLogP of 7.51, 28 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 137333771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).