4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate

C41H73N2O13P2- — CID 102084845

IUPAC4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate
SMILESCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1[O-])OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C41H74N2O13P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-39(44)52-33-37(56-40(45)27-25-23-21-19-17-15-13-11-9-7-5-2)34-55-58(50,51)53-29-28-42-31-38-36(32-54-57(47,48)49)30-43-35(3)41(38)46/h30-31,37,46H,4-29,32-34H2,1-3H3,(H,50,51)(H2,47,48,49)/p-1/b42-31+
InChIKeySWDKJPYEKWUUIB-FEMONOMJSA-M
MW863.98 g/mol
LogP9.48
Rot. Bonds38

About 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate

4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate (PubChem CID 102084845) has the molecular formula C41H73N2O13P2- and a molecular weight of 863.98 g/mol. Its IUPAC name is 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate.

Molecular Properties

Compound Name4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate
PubChem CID102084845
Molecular FormulaC41H73N2O13P2-
Molecular Weight863.98 g/mol
Exact Mass863.46
IUPAC Name4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate
SMILESCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1[O-])OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C41H74N2O13P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-39(44)52-33-37(56-40(45)27-25-23-21-19-17-15-13-11-9-7-5-2)34-55-58(50,51)53-29-28-42-31-38-36(32-54-57(47,48)49)30-43-35(3)41(38)46/h30-31,37,46H,4-29,32-34H2,1-3H3,(H,50,51)(H2,47,48,49)/p-1/b42-31+
InChIKeySWDKJPYEKWUUIB-FEMONOMJSA-M
XLogP9.48
TPSA223.43 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.98
LogP ≤ 59.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate with MolForge

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Related Compounds

2-[[(2R)-3-decanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylazanium
CID 154815530
[(2S)-3-[hydroxy(2-isocyanatoethoxy)phosphoryl]oxy-2-octadecanoyloxypropyl] nonadecanoate
CID 102321070
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] tetradecanoate
CID 134745270
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate?
The IUPAC name of 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate (CID 102084845) is 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate.
What is the SMILES notation for 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate?
The canonical SMILES for 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate is CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC/N=C/c1c(COP(=O)(O)O)cnc(C)c1[O-])OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate?
The InChIKey is SWDKJPYEKWUUIB-FEMONOMJSA-M. The full InChI is InChI=1S/C41H74N2O13P2/c1-4-6-8-10-12-14-16-18-20-22-24-26-39(44)52-33-37(56-40(45)27-25-23-21-19-17-15-13-11-9-7-5-2)34-55-58(50,51)53-29-28-42-31-38-36(32-54-57(47,48)49)30-43-35(3)41(38)46/h30-31,37,46H,4-29,32-34H2,1-3H3,(H,50,51)(H2,47,48,49)/p-1/b42-31+.
What are the key properties of 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate?
4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate has a molecular weight of 863.98 g/mol, XLogP of 9.48, 38 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,3-di(tetradecanoyloxy)propoxy-hydroxyphosphoryl]oxyethyliminomethyl]-2-methyl-5-(phosphonooxymethyl)pyridin-3-olate is sourced from PubChem (CID 102084845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).