2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate

C49H100NO9P — CID 87560958

IUPAC2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.NCCOP(=O)(O)O
InChIInChI=1S/C47H92O5.C2H8NO4P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-46(48)51-44-45(43-50-42-39-36-33-30-21-18-15-12-9-6-3)52-47(49)41-38-35-32-29-27-25-23-20-17-14-11-8-5-2;3-1-2-7-8(4,5)6/h45H,4-44H2,1-3H3;1-3H2,(H2,4,5,6)/t45-;/m0./s1
InChIKeyBJSJKQZREAJJRR-XZMLEQSQSA-N
MW878.31 g/mol
LogP14.40
Rot. Bonds47

About 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate

2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 87560958) has the molecular formula C49H100NO9P and a molecular weight of 878.31 g/mol. Its IUPAC name is 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID87560958
Molecular FormulaC49H100NO9P
Molecular Weight878.31 g/mol
Exact Mass877.71
IUPAC Name2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.NCCOP(=O)(O)O
InChIInChI=1S/C47H92O5.C2H8NO4P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-46(48)51-44-45(43-50-42-39-36-33-30-21-18-15-12-9-6-3)52-47(49)41-38-35-32-29-27-25-23-20-17-14-11-8-5-2;3-1-2-7-8(4,5)6/h45H,4-44H2,1-3H3;1-3H2,(H2,4,5,6)/t45-;/m0./s1
InChIKeyBJSJKQZREAJJRR-XZMLEQSQSA-N
XLogP14.40
TPSA154.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.31
LogP ≤ 514.40
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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] decanoate
CID 138294492
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] heptadecanoate
CID 138299054
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
CID 138279900
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] dodecanoate
CID 75957909
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52925012
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] heptacosanoate
CID 138217230
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
[(2R)-1-octadecoxy-3-tetradecanoyloxypropan-2-yl] hexadecanoate
CID 131753294
[(2R)-1-hexadecanoyloxy-3-octadecoxypropan-2-yl] tetracosanoate
CID 131755112
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 87560958) is 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.NCCOP(=O)(O)O.
What is the InChIKey of 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is BJSJKQZREAJJRR-XZMLEQSQSA-N. The full InChI is InChI=1S/C47H92O5.C2H8NO4P/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-46(48)51-44-45(43-50-42-39-36-33-30-21-18-15-12-9-6-3)52-47(49)41-38-35-32-29-27-25-23-20-17-14-11-8-5-2;3-1-2-7-8(4,5)6/h45H,4-44H2,1-3H3;1-3H2,(H2,4,5,6)/t45-;/m0./s1.
What are the key properties of 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate?
2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 878.31 g/mol, XLogP of 14.40, 47 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl dihydrogen phosphate;[(2S)-3-dodecoxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 87560958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).