6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate

C52H100N2O6 — CID 169186053

IUPAC6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCN(CCCCO)CCCCCCOC(=O)C1CCCN1C(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H100N2O6/c1-5-9-13-17-19-26-36-47(35-24-15-11-7-3)50(56)54-43-34-39-49(54)52(58)60-46-32-22-21-28-40-53(42-30-31-44-55)41-29-23-33-45-59-51(57)48(37-25-16-12-8-4)38-27-20-18-14-10-6-2/h47-49,55H,5-46H2,1-4H3
InChIKeyMHWGSNWRQZVFCC-UHFFFAOYSA-N
MW849.38 g/mol
LogP13.54
Rot. Bonds44

About 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate

6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate (PubChem CID 169186053) has the molecular formula C52H100N2O6 and a molecular weight of 849.38 g/mol. Its IUPAC name is 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate
PubChem CID169186053
Molecular FormulaC52H100N2O6
Molecular Weight849.38 g/mol
Exact Mass848.76
IUPAC Name6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCN(CCCCO)CCCCCCOC(=O)C1CCCN1C(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C52H100N2O6/c1-5-9-13-17-19-26-36-47(35-24-15-11-7-3)50(56)54-43-34-39-49(54)52(58)60-46-32-22-21-28-40-53(42-30-31-44-55)41-29-23-33-45-59-51(57)48(37-25-16-12-8-4)38-27-20-18-14-10-6-2/h47-49,55H,5-46H2,1-4H3
InChIKeyMHWGSNWRQZVFCC-UHFFFAOYSA-N
XLogP13.54
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.38
LogP ≤ 513.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate (CID 169186053) is 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCN(CCCCO)CCCCCCOC(=O)C1CCCN1C(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
The InChIKey is MHWGSNWRQZVFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O6/c1-5-9-13-17-19-26-36-47(35-24-15-11-7-3)50(56)54-43-34-39-49(54)52(58)60-46-32-22-21-28-40-53(42-30-31-44-55)41-29-23-33-45-59-51(57)48(37-25-16-12-8-4)38-27-20-18-14-10-6-2/h47-49,55H,5-46H2,1-4H3.
What are the key properties of 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate?
6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate has a molecular weight of 849.38 g/mol, XLogP of 13.54, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-hexyldecanoyloxy)pentyl-(4-hydroxybutyl)amino]hexyl 1-(2-hexyldecanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 169186053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).