undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate

C47H92N2O10 — CID 176748524

IUPACundecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCC(=O)OCCCCCCCCCCC)CCOC(=O)CCN(CCOCCOC)CCOOC
InChIInChI=1S/C47H92N2O10/c1-5-7-9-11-13-15-17-19-27-38-56-45(50)29-23-21-25-32-48(33-26-22-24-30-46(51)57-39-28-20-18-16-14-12-10-8-6-2)36-41-58-47(52)31-34-49(37-42-59-54-4)35-40-55-44-43-53-3/h5-44H2,1-4H3
InChIKeyNFLRYOJQNRAZJI-UHFFFAOYSA-N
MW845.26 g/mol
LogP10.03
Rot. Bonds48

About undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate

undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate (PubChem CID 176748524) has the molecular formula C47H92N2O10 and a molecular weight of 845.26 g/mol. Its IUPAC name is undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate.

Molecular Properties

Compound Nameundecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
PubChem CID176748524
Molecular FormulaC47H92N2O10
Molecular Weight845.26 g/mol
Exact Mass844.68
IUPAC Nameundecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCN(CCCCCC(=O)OCCCCCCCCCCC)CCOC(=O)CCN(CCOCCOC)CCOOC
InChIInChI=1S/C47H92N2O10/c1-5-7-9-11-13-15-17-19-27-38-56-45(50)29-23-21-25-32-48(33-26-22-24-30-46(51)57-39-28-20-18-16-14-12-10-8-6-2)36-41-58-47(52)31-34-49(37-42-59-54-4)35-40-55-44-43-53-3/h5-44H2,1-4H3
InChIKeyNFLRYOJQNRAZJI-UHFFFAOYSA-N
XLogP10.03
TPSA122.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds48
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.26
LogP ≤ 510.03
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate with MolForge

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Related Compounds

tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
8-[2-hydroxyethyl(6-nonoxyhexyl)amino]octyl heptanoate
CID 176748587
5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
hexadecyl 4-(2-methoxyethoxy)butanoate
CID 121469419
octyl 4-(2-methoxyethoxy)butanoate
CID 121469621
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
butyl 3-[5-hydroxypentyl-[3-[6-[3-[5-hydroxypentyl-[3-(2-methoxyethoxy)-3-oxopropyl]amino]propanoyloxy]hexoxy]-3-oxopropyl]amino]propanoate
CID 176880609
pentadecyl 3-[bis(2-acetyloxyethyl)amino]propanoate
CID 13007527
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999
octyl 5-[6-hydroxyhexyl-(5-octoxy-5-oxopentyl)amino]pentanoate
CID 163217974

Frequently Asked Questions

What is the IUPAC name of undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
The IUPAC name of undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate (CID 176748524) is undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate.
What is the SMILES notation for undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
The canonical SMILES for undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate is CCCCCCCCCCCOC(=O)CCCCCN(CCCCCC(=O)OCCCCCCCCCCC)CCOC(=O)CCN(CCOCCOC)CCOOC.
What is the InChIKey of undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
The InChIKey is NFLRYOJQNRAZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92N2O10/c1-5-7-9-11-13-15-17-19-27-38-56-45(50)29-23-21-25-32-48(33-26-22-24-30-46(51)57-39-28-20-18-16-14-12-10-8-6-2)36-41-58-47(52)31-34-49(37-42-59-54-4)35-40-55-44-43-53-3/h5-44H2,1-4H3.
What are the key properties of undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate?
undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate has a molecular weight of 845.26 g/mol, XLogP of 10.03, 48 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 6-[2-[3-[2-(2-methoxyethoxy)ethyl-(2-methylperoxyethyl)amino]propanoyloxy]ethyl-(6-oxo-6-undecoxyhexyl)amino]hexanoate is sourced from PubChem (CID 176748524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).