[3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate

C54H107N3O7 — CID 177227114

IUPAC[3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate
SMILESCCCCCCCCNC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)NCCCN1CCCC1)OCCCCCCCC
InChIInChI=1S/C54H107N3O7/c1-5-9-13-17-21-29-40-56-51(60-45-32-22-18-14-10-6-2)36-25-26-37-52(58)63-48-50(55-41-35-44-57-42-30-31-43-57)49-64-53(59)38-27-28-39-54(61-46-33-23-19-15-11-7-3)62-47-34-24-20-16-12-8-4/h50-51,54-56H,5-49H2,1-4H3
InChIKeyZVORWSGNDXAOHE-UHFFFAOYSA-N
MW910.46 g/mol
LogP13.37
Rot. Bonds51

About [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate

[3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate (PubChem CID 177227114) has the molecular formula C54H107N3O7 and a molecular weight of 910.46 g/mol. Its IUPAC name is [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate.

Molecular Properties

Compound Name[3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate
PubChem CID177227114
Molecular FormulaC54H107N3O7
Molecular Weight910.46 g/mol
Exact Mass909.81
IUPAC Name[3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate
SMILESCCCCCCCCNC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)NCCCN1CCCC1)OCCCCCCCC
InChIInChI=1S/C54H107N3O7/c1-5-9-13-17-21-29-40-56-51(60-45-32-22-18-14-10-6-2)36-25-26-37-52(58)63-48-50(55-41-35-44-57-42-30-31-43-57)49-64-53(59)38-27-28-39-54(61-46-33-23-19-15-11-7-3)62-47-34-24-20-16-12-8-4/h50-51,54-56H,5-49H2,1-4H3
InChIKeyZVORWSGNDXAOHE-UHFFFAOYSA-N
XLogP13.37
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.46
LogP ≤ 513.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate with MolForge

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Related Compounds

[2-[3-(dimethylamino)propylamino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227093
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
octyl 6,6-dioctoxyhexanoate
CID 118168748
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
butyl 7,7-dibutoxyheptanoate
CID 545414
[3-acetyloxy-2-[(4-decan-4-yloxy-4-oxobutanoyl)-(3-pyrrolidin-1-ylpropyl)amino]propyl] 5,5-didecoxypentanoate
CID 177227039
methanesulfonic acid;1-nonylpyrrolidine
CID 175874971
methanesulfonic acid;1-undecylpyrrolidine
CID 175583381

Frequently Asked Questions

What is the IUPAC name of [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate?
The IUPAC name of [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate (CID 177227114) is [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate.
What is the SMILES notation for [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate?
The canonical SMILES for [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate is CCCCCCCCNC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCCCCCCC)OCCCCCCCC)NCCCN1CCCC1)OCCCCCCCC.
What is the InChIKey of [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate?
The InChIKey is ZVORWSGNDXAOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107N3O7/c1-5-9-13-17-21-29-40-56-51(60-45-32-22-18-14-10-6-2)36-25-26-37-52(58)63-48-50(55-41-35-44-57-42-30-31-43-57)49-64-53(59)38-27-28-39-54(61-46-33-23-19-15-11-7-3)62-47-34-24-20-16-12-8-4/h50-51,54-56H,5-49H2,1-4H3.
What are the key properties of [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate?
[3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate has a molecular weight of 910.46 g/mol, XLogP of 13.37, 51 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6,6-dioctoxyhexanoyloxy)-2-(3-pyrrolidin-1-ylpropylamino)propyl] 6-octoxy-6-(octylamino)hexanoate is sourced from PubChem (CID 177227114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).