[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate

C78H150N2O10 — CID 59440031

IUPAC[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OCC)CC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C78H150N2O10/c1-6-11-15-19-23-27-31-35-39-43-47-51-55-62-74(81)87-69-71(89-76(83)64-57-53-49-45-41-37-33-29-25-21-17-13-8-3)67-80(66-60-59-61-73(79)78(85)86-10-5)68-72(90-77(84)65-58-54-50-46-42-38-34-30-26-22-18-14-9-4)70-88-75(82)63-56-52-48-44-40-36-32-28-24-20-16-12-7-2/h71-73H,6-70,79H2,1-5H3
InChIKeyIZSAYAYNWYNALT-UHFFFAOYSA-N
MW1276.06 g/mol
LogP22.18
Rot. Bonds73

About [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate

[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 59440031) has the molecular formula C78H150N2O10 and a molecular weight of 1276.06 g/mol. Its IUPAC name is [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID59440031
Molecular FormulaC78H150N2O10
Molecular Weight1276.06 g/mol
Exact Mass1275.13
IUPAC Name[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OCC)CC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C78H150N2O10/c1-6-11-15-19-23-27-31-35-39-43-47-51-55-62-74(81)87-69-71(89-76(83)64-57-53-49-45-41-37-33-29-25-21-17-13-8-3)67-80(66-60-59-61-73(79)78(85)86-10-5)68-72(90-77(84)65-58-54-50-46-42-38-34-30-26-22-18-14-9-4)70-88-75(82)63-56-52-48-44-40-36-32-28-24-20-16-12-7-2/h71-73H,6-70,79H2,1-5H3
InChIKeyIZSAYAYNWYNALT-UHFFFAOYSA-N
XLogP22.18
TPSA160.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds73
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.06
LogP ≤ 522.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate with MolForge

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Related Compounds

[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
CID 158850979
[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate
CID 59440032
[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(docosanoyloxy)propyl]amino]-2-docosanoyloxypropyl] docosanoate
CID 87469056
[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate
CID 90863170
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate;[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate;[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-dodecanoyloxypropyl] dodecanoate;[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate
CID 159491214
[3-[[5-amino-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]-[2,3-di(dodecanoyloxy)propyl]amino]-2-hydroxypropyl] dodecanoate
CID 59440024
2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
CID 168857824
[(2S)-1-(16-methylheptadecanoyloxy)-3-octadecanoyloxypropan-2-yl] 20-methylhenicosanoate
CID 131817451
[(2S)-3-(10-methylundecanoyloxy)-2-pentadecanoyloxypropyl] icosanoate
CID 131771355
[(2R)-3-(12-methyltridecanoyloxy)-2-pentadecanoyloxypropyl] 18-methylnonadecanoate
CID 131807974
[(2S)-3-(14-methylpentadecanoyloxy)-2-octanoyloxypropyl] 20-methylhenicosanoate
CID 131776065
[(2R)-2-(14-methylpentadecanoyloxy)-3-(10-methylundecanoyloxy)propyl] hexadecanoate
CID 131803738

Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate (CID 59440031) is [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CN(CCCCC(N)C(=O)OCC)CC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is IZSAYAYNWYNALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H150N2O10/c1-6-11-15-19-23-27-31-35-39-43-47-51-55-62-74(81)87-69-71(89-76(83)64-57-53-49-45-41-37-33-29-25-21-17-13-8-3)67-80(66-60-59-61-73(79)78(85)86-10-5)68-72(90-77(84)65-58-54-50-46-42-38-34-30-26-22-18-14-9-4)70-88-75(82)63-56-52-48-44-40-36-32-28-24-20-16-12-7-2/h71-73H,6-70,79H2,1-5H3.
What are the key properties of [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1276.06 g/mol, XLogP of 22.18, 73 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-6-ethoxy-6-oxohexyl)-[2,3-di(hexadecanoyloxy)propyl]amino]-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 59440031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).