2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate

C62H120N2O11 — CID 177165232

IUPAC2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
SMILESCCCCCCC(CCCC(=O)OCC(CCCCC)CCCCC)OC(=O)OCCCN(CCCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCC)CCCCC)CCN(CC)CCCCO
InChIInChI=1S/C62H120N2O11/c1-8-15-21-27-39-57(41-31-43-59(66)72-53-55(35-23-17-10-3)36-24-18-11-4)74-61(68)70-51-33-46-64(49-48-63(14-7)45-29-30-50-65)47-34-52-71-62(69)75-58(40-28-22-16-9-2)42-32-44-60(67)73-54-56(37-25-19-12-5)38-26-20-13-6/h55-58,65H,8-54H2,1-7H3
InChIKeyZCNNYXHHEJSADQ-UHFFFAOYSA-N
MW1069.64 g/mol
LogP16.13
Rot. Bonds56

About 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate

2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate (PubChem CID 177165232) has the molecular formula C62H120N2O11 and a molecular weight of 1069.64 g/mol. Its IUPAC name is 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate.

Molecular Properties

Compound Name2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
PubChem CID177165232
Molecular FormulaC62H120N2O11
Molecular Weight1069.64 g/mol
Exact Mass1068.89
IUPAC Name2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
SMILESCCCCCCC(CCCC(=O)OCC(CCCCC)CCCCC)OC(=O)OCCCN(CCCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCC)CCCCC)CCN(CC)CCCCO
InChIInChI=1S/C62H120N2O11/c1-8-15-21-27-39-57(41-31-43-59(66)72-53-55(35-23-17-10-3)36-24-18-11-4)74-61(68)70-51-33-46-64(49-48-63(14-7)45-29-30-50-65)47-34-52-71-62(69)75-58(40-28-22-16-9-2)42-32-44-60(67)73-54-56(37-25-19-12-5)38-26-20-13-6/h55-58,65H,8-54H2,1-7H3
InChIKeyZCNNYXHHEJSADQ-UHFFFAOYSA-N
XLogP16.13
TPSA150.37 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds56
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001069.64
LogP ≤ 516.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate with MolForge

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Related Compounds

2-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 164717377
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420928
8-[5-hydroxypentyl(8-octadecan-7-yloxycarbonyloxyoctyl)amino]octyl nonanoate
CID 176758936
2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
CID 165018686
nonyl 8-[6-heptadecan-9-yloxycarbonyloxyhexyl(3-hydroxypropyl)amino]octanoate
CID 174363755
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate
CID 177165289
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444

Frequently Asked Questions

What is the IUPAC name of 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate?
The IUPAC name of 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate (CID 177165232) is 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate.
What is the SMILES notation for 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate?
The canonical SMILES for 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate is CCCCCCC(CCCC(=O)OCC(CCCCC)CCCCC)OC(=O)OCCCN(CCCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCC)CCCCC)CCN(CC)CCCCO.
What is the InChIKey of 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate?
The InChIKey is ZCNNYXHHEJSADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H120N2O11/c1-8-15-21-27-39-57(41-31-43-59(66)72-53-55(35-23-17-10-3)36-24-18-11-4)74-61(68)70-51-33-46-64(49-48-63(14-7)45-29-30-50-65)47-34-52-71-62(69)75-58(40-28-22-16-9-2)42-32-44-60(67)73-54-56(37-25-19-12-5)38-26-20-13-6/h55-58,65H,8-54H2,1-7H3.
What are the key properties of 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate?
2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate has a molecular weight of 1069.64 g/mol, XLogP of 16.13, 56 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate is sourced from PubChem (CID 177165232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).