2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C32H65NO9P+ — CID 175646741

IUPAC2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)OC(O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H64NO9P/c1-6-8-10-12-14-16-18-20-22-24-30(34)41-29(28-40-43(37,38)39-27-26-33(3,4)5)32(36)42-31(35)25-23-21-19-17-15-13-11-9-7-2/h29,32,36H,6-28H2,1-5H3/p+1/t29-,32?/m0/s1
InChIKeyNEVKNKDOCSGMHU-QGFKTNLFSA-O
MW638.84 g/mol
LogP7.44
Rot. Bonds30

About 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 175646741) has the molecular formula C32H65NO9P+ and a molecular weight of 638.84 g/mol. Its IUPAC name is 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID175646741
Molecular FormulaC32H65NO9P+
Molecular Weight638.84 g/mol
Exact Mass638.44
IUPAC Name2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCCCCCCCCCCC(=O)OC(O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C32H64NO9P/c1-6-8-10-12-14-16-18-20-22-24-30(34)41-29(28-40-43(37,38)39-27-26-33(3,4)5)32(36)42-31(35)25-23-21-19-17-15-13-11-9-7-2/h29,32,36H,6-28H2,1-5H3/p+1/t29-,32?/m0/s1
InChIKeyNEVKNKDOCSGMHU-QGFKTNLFSA-O
XLogP7.44
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.84
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-2-hexadecanoyloxy-3-hydroxy-4-oxoheptadecoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87163940
2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100922657
2-[hydroxy-[(2S)-3-hydroxy-2-tetracosanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18605430
2-[hydroxy-[(2R)-2-pentacosanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 5313075
2-[(3-hexacosanoyloxy-2-pentadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313766
2-[[(2S)-2-dodecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163410317
2-[(2-dodecanoyloxy-3-octanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138115844
2-[hydroxy-[(2S)-3-tetracosanoyloxy-2-undecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 134734435
2-[(3-heptacosoxy-2-heptadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165208130
2-[hydroxy-(3-nonadecoxy-2-tridecanoyloxypropoxy)phosphoryl]oxyethyl-trimethylazanium
CID 165270001
2-[[(2R)-2-decanoyloxy-3-icosanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 5313578
2-[[(2S)-2-decanoyloxy-3-pentadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 134780543

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 175646741) is 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCCC(=O)OC(O)[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is NEVKNKDOCSGMHU-QGFKTNLFSA-O. The full InChI is InChI=1S/C32H64NO9P/c1-6-8-10-12-14-16-18-20-22-24-30(34)41-29(28-40-43(37,38)39-27-26-33(3,4)5)32(36)42-31(35)25-23-21-19-17-15-13-11-9-7-2/h29,32,36H,6-28H2,1-5H3/p+1/t29-,32?/m0/s1.
What are the key properties of 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 638.84 g/mol, XLogP of 7.44, 30 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,3-di(dodecanoyloxy)-3-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 175646741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).