[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate

C72H135N3O13 — CID 169291299

IUPAC[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C72H135N3O13/c1-7-11-15-19-23-27-31-35-39-43-48-66(76)85-60-64(61-86-67(77)49-44-40-36-32-28-24-20-16-12-8-2)58-70(80)83-56-54-75(72(82)73-52-47-53-74(5)6)55-57-84-71(81)59-65(62-87-68(78)50-45-41-37-33-29-25-21-17-13-9-3)63-88-69(79)51-46-42-38-34-30-26-22-18-14-10-4/h64-65H,7-63H2,1-6H3,(H,73,82)
InChIKeyAPJKPCCHDBRELS-UHFFFAOYSA-N
MW1250.88 g/mol
LogP17.47
Rot. Bonds66

About [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate

[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate (PubChem CID 169291299) has the molecular formula C72H135N3O13 and a molecular weight of 1250.88 g/mol. Its IUPAC name is [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate.

Molecular Properties

Compound Name[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
PubChem CID169291299
Molecular FormulaC72H135N3O13
Molecular Weight1250.88 g/mol
Exact Mass1250.00
IUPAC Name[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)NCCCN(C)C
InChIInChI=1S/C72H135N3O13/c1-7-11-15-19-23-27-31-35-39-43-48-66(76)85-60-64(61-86-67(77)49-44-40-36-32-28-24-20-16-12-8-2)58-70(80)83-56-54-75(72(82)73-52-47-53-74(5)6)55-57-84-71(81)59-65(62-87-68(78)50-45-41-37-33-29-25-21-17-13-9-3)63-88-69(79)51-46-42-38-34-30-26-22-18-14-10-4/h64-65H,7-63H2,1-6H3,(H,73,82)
InChIKeyAPJKPCCHDBRELS-UHFFFAOYSA-N
XLogP17.47
TPSA193.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds66
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.88
LogP ≤ 517.47
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-[2-[4-decanoyloxy-3-(decanoyloxymethyl)butanoyl]oxyethyl-[3-(dimethylamino)propylcarbamoyl]amino]ethoxy]-2-(decanoyloxymethyl)-4-oxobutyl] decanoate
CID 169291244
[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-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate?
The IUPAC name of [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate (CID 169291299) is [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate.
What is the SMILES notation for [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate?
The canonical SMILES for [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate is CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)CC(=O)OCCN(CCOC(=O)CC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)NCCCN(C)C.
What is the InChIKey of [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate?
The InChIKey is APJKPCCHDBRELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H135N3O13/c1-7-11-15-19-23-27-31-35-39-43-48-66(76)85-60-64(61-86-67(77)49-44-40-36-32-28-24-20-16-12-8-2)58-70(80)83-56-54-75(72(82)73-52-47-53-74(5)6)55-57-84-71(81)59-65(62-87-68(78)50-45-41-37-33-29-25-21-17-13-9-3)63-88-69(79)51-46-42-38-34-30-26-22-18-14-10-4/h64-65H,7-63H2,1-6H3,(H,73,82).
What are the key properties of [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate?
[4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate has a molecular weight of 1250.88 g/mol, XLogP of 17.47, 66 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(dimethylamino)propylcarbamoyl-[2-[4-tridecanoyloxy-3-(tridecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-4-oxo-2-(tridecanoyloxymethyl)butyl] tridecanoate is sourced from PubChem (CID 169291299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).