[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate

C52H103NO5 — CID 90211879

IUPAC[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)COCCCNC
InChIInChI=1S/C52H103NO5/c1-6-10-26-35-48(36-27-11-7-2)45-51(54)57-43-32-24-20-16-14-18-22-30-39-50(47-56-42-34-41-53-5)40-31-23-19-15-17-21-25-33-44-58-52(55)46-49(37-28-12-8-3)38-29-13-9-4/h48-50,53H,6-47H2,1-5H3
InChIKeyUUTSNZRNUBWXEG-UHFFFAOYSA-N
MW822.40 g/mol
LogP15.67
Rot. Bonds48

About [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate

[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate (PubChem CID 90211879) has the molecular formula C52H103NO5 and a molecular weight of 822.40 g/mol. Its IUPAC name is [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate.

Molecular Properties

Compound Name[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
PubChem CID90211879
Molecular FormulaC52H103NO5
Molecular Weight822.40 g/mol
Exact Mass821.78
IUPAC Name[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)COCCCNC
InChIInChI=1S/C52H103NO5/c1-6-10-26-35-48(36-27-11-7-2)45-51(54)57-43-32-24-20-16-14-18-22-30-39-50(47-56-42-34-41-53-5)40-31-23-19-15-17-21-25-33-44-58-52(55)46-49(37-28-12-8-3)38-29-13-9-4/h48-50,53H,6-47H2,1-5H3
InChIKeyUUTSNZRNUBWXEG-UHFFFAOYSA-N
XLogP15.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.40
LogP ≤ 515.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-dodecylheptadecanoate
CID 23148765
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
nonyl 4-[8-(2-octyldecoxy)octylamino]butanoate
CID 153367784
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
10-(butoxymethyl)henicosane
CID 87840055
9-(tetradecoxymethyl)nonadecane
CID 142746550
6-(2-butyloctoxy)hexanamide
CID 175423769
2-propoxyethyl 3-octyltridecanoate
CID 23148822

Frequently Asked Questions

What is the IUPAC name of [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
The IUPAC name of [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate (CID 90211879) is [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate.
What is the SMILES notation for [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
The canonical SMILES for [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)COCCCNC.
What is the InChIKey of [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
The InChIKey is UUTSNZRNUBWXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H103NO5/c1-6-10-26-35-48(36-27-11-7-2)45-51(54)57-43-32-24-20-16-14-18-22-30-39-50(47-56-42-34-41-53-5)40-31-23-19-15-17-21-25-33-44-58-52(55)46-49(37-28-12-8-3)38-29-13-9-4/h48-50,53H,6-47H2,1-5H3.
What are the key properties of [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
[11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate has a molecular weight of 822.40 g/mol, XLogP of 15.67, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[3-(methylamino)propoxymethyl]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate is sourced from PubChem (CID 90211879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).