[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate

C60H111N3O13 — CID 169291244

IUPAC[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C60H111N3O13/c1-7-11-15-19-23-27-31-36-54(64)73-48-52(49-74-55(65)37-32-28-24-20-16-12-8-2)46-58(68)71-44-42-63(60(70)61-40-35-41-62(5)6)43-45-72-59(69)47-53(50-75-56(66)38-33-29-25-21-17-13-9-3)51-76-57(67)39-34-30-26-22-18-14-10-4/h52-53H,7-51H2,1-6H3,(H,61,70)
InChIKeyKUUQDDRXLQTAHJ-UHFFFAOYSA-N
MW1082.56 g/mol
LogP12.78
Rot. Bonds54

About [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate

[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate (PubChem CID 169291244) has the molecular formula C60H111N3O13 and a molecular weight of 1082.56 g/mol. Its IUPAC name is [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate.

Molecular Properties

Compound Name[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
PubChem CID169291244
Molecular FormulaC60H111N3O13
Molecular Weight1082.56 g/mol
Exact Mass1081.81
IUPAC Name[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
SMILESCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C60H111N3O13/c1-7-11-15-19-23-27-31-36-54(64)73-48-52(49-74-55(65)37-32-28-24-20-16-12-8-2)46-58(68)71-44-42-63(60(70)61-40-35-41-62(5)6)43-45-72-59(69)47-53(50-75-56(66)38-33-29-25-21-17-13-9-3)51-76-57(67)39-34-30-26-22-18-14-10-4/h52-53H,7-51H2,1-6H3,(H,61,70)
InChIKeyKUUQDDRXLQTAHJ-UHFFFAOYSA-N
XLogP12.78
TPSA193.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds54
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.56
LogP ≤ 512.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
CID 169291299
[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475436
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
nonyl 8-[2-(dimethylamino)ethylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475435
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653
3-pentyloctyl 9-[3-(dimethylamino)propylcarbamoylamino]heptadecanoate
CID 170739582
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
2-hexyldecyl 9-[2-(dimethylamino)ethylamino]nonanoate
CID 177227224
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
9-O-[2-[(9-butoxy-9-oxononanoyl)oxymethyl]-2-[4-(dimethylamino)butanoyloxymethyl]-3-(3-pentyloctanoyloxy)propyl] 1-O-butyl nonanedioate
CID 170176245

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate?
The IUPAC name of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate (CID 169291244) is [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate.
What is the SMILES notation for [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate?
The canonical SMILES for [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate is CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCC)C(=O)NCCCN(C)C.
What is the InChIKey of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate?
The InChIKey is KUUQDDRXLQTAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H111N3O13/c1-7-11-15-19-23-27-31-36-54(64)73-48-52(49-74-55(65)37-32-28-24-20-16-12-8-2)46-58(68)71-44-42-63(60(70)61-40-35-41-62(5)6)43-45-72-59(69)47-53(50-75-56(66)38-33-29-25-21-17-13-9-3)51-76-57(67)39-34-30-26-22-18-14-10-4/h52-53H,7-51H2,1-6H3,(H,61,70).
What are the key properties of [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate?
[4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate has a molecular weight of 1082.56 g/mol, XLogP of 12.78, 54 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate is sourced from PubChem (CID 169291244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).