[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine

C27H59N2O7P — CID 172847118

IUPAC[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN.CCN(CC)CC
InChIInChI=1S/C21H44NO7P.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22;1-4-7(5-2)6-3/h20,23H,2-19,22H2,1H3,(H,25,26);4-6H2,1-3H3/t20-;/m1./s1
InChIKeyXOMFDVUZELPEGD-VEIFNGETSA-N
MW554.75 g/mol
LogP5.81
Rot. Bonds25

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine (PubChem CID 172847118) has the molecular formula C27H59N2O7P and a molecular weight of 554.75 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine.

Molecular Properties

Compound Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine
PubChem CID172847118
Molecular FormulaC27H59N2O7P
Molecular Weight554.75 g/mol
Exact Mass554.41
IUPAC Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN.CCN(CC)CC
InChIInChI=1S/C21H44NO7P.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22;1-4-7(5-2)6-3/h20,23H,2-19,22H2,1H3,(H,25,26);4-6H2,1-3H3/t20-;/m1./s1
InChIKeyXOMFDVUZELPEGD-VEIFNGETSA-N
XLogP5.81
TPSA131.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] pentadecanoate
CID 53480921
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (Z)-octadec-9-enoate
CID 87662549
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] icos-11-enoate
CID 162789374
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
CID 71571632
[(2S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] octadec-9-enoate
CID 91086046
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine?
The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine (CID 172847118) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine.
What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine?
The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine is CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN.CCN(CC)CC.
What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine?
The InChIKey is XOMFDVUZELPEGD-VEIFNGETSA-N. The full InChI is InChI=1S/C21H44NO7P.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)29-20(18-23)19-28-30(25,26)27-17-16-22;1-4-7(5-2)6-3/h20,23H,2-19,22H2,1H3,(H,25,26);4-6H2,1-3H3/t20-;/m1./s1.
What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine?
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine has a molecular weight of 554.75 g/mol, XLogP of 5.81, 25 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] hexadecanoate;N,N-diethylethanamine is sourced from PubChem (CID 172847118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).