pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate

C128H259N5O8 — CID 158726105

IUPACpentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCC(O)CN(CCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCOC(=O)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC
InChIInChI=1S/C73H147N3O5.C55H112N2O3/c1-5-9-13-17-21-25-29-33-37-41-45-49-55-67-80-72(78)59-57-65-76(66-58-60-73(79)81-68-56-50-46-42-38-34-30-26-22-18-14-10-6-2)70-71(77)69-75(63-53-48-44-40-36-32-28-24-20-16-12-8-4)64-54-52-62-74-61-51-47-43-39-35-31-27-23-19-15-11-7-3;1-4-7-10-13-16-19-22-25-28-31-34-37-45-52-60-55(59)47-40-38-39-46-54(58)53-57(50-43-36-33-30-27-24-21-18-15-12-9-6-3)51-44-42-49-56-48-41-35-32-29-26-23-20-17-14-11-8-5-2/h71,74,77H,5-70H2,1-4H3;54,56,58H,4-53H2,1-3H3
InChIKeyIKNFHWKWWBUIME-UHFFFAOYSA-N
MW1996.51 g/mol
LogP38.56
Rot. Bonds124

About pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate

pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate (PubChem CID 158726105) has the molecular formula C128H259N5O8 and a molecular weight of 1996.51 g/mol. Its IUPAC name is pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate.

Molecular Properties

Compound Namepentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
PubChem CID158726105
Molecular FormulaC128H259N5O8
Molecular Weight1996.51 g/mol
Exact Mass1995.00
IUPAC Namepentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCCCC(O)CN(CCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCOC(=O)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC
InChIInChI=1S/C73H147N3O5.C55H112N2O3/c1-5-9-13-17-21-25-29-33-37-41-45-49-55-67-80-72(78)59-57-65-76(66-58-60-73(79)81-68-56-50-46-42-38-34-30-26-22-18-14-10-6-2)70-71(77)69-75(63-53-48-44-40-36-32-28-24-20-16-12-8-4)64-54-52-62-74-61-51-47-43-39-35-31-27-23-19-15-11-7-3;1-4-7-10-13-16-19-22-25-28-31-34-37-45-52-60-55(59)47-40-38-39-46-54(58)53-57(50-43-36-33-30-27-24-21-18-15-12-9-6-3)51-44-42-49-56-48-41-35-32-29-26-23-20-17-14-11-8-5-2/h71,74,77H,5-70H2,1-4H3;54,56,58H,4-53H2,1-3H3
InChIKeyIKNFHWKWWBUIME-UHFFFAOYSA-N
XLogP38.56
TPSA153.14 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds124
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.51
LogP ≤ 538.56
H-Bond Donors ≤ 54
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 pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate with MolForge

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Related Compounds

pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
dodecyl 4-[4-[[3-[bis(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate;dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;ethane
CID 159054804
dodecyl 4-[(4-dodecoxy-4-oxobutyl)-[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]amino]butanoate;dodecyl 4-[3-[(4-dodecoxy-4-oxobutyl)-methylamino]propylamino]butanoate;dodecyl 4-[4-[[3-[(4-dodecoxy-4-oxobutyl)-(4-oxo-4-tridecoxybutyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]butanoate
CID 159015987
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 171428746
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-7-hydroxyoctanoate
CID 171428744
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266

Frequently Asked Questions

What is the IUPAC name of pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
The IUPAC name of pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate (CID 158726105) is pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate.
What is the SMILES notation for pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
The canonical SMILES for pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate is CCCCCCCCCCCCCCCOC(=O)CCCCCC(O)CN(CCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCOC(=O)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
The InChIKey is IKNFHWKWWBUIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H147N3O5.C55H112N2O3/c1-5-9-13-17-21-25-29-33-37-41-45-49-55-67-80-72(78)59-57-65-76(66-58-60-73(79)81-68-56-50-46-42-38-34-30-26-22-18-14-10-6-2)70-71(77)69-75(63-53-48-44-40-36-32-28-24-20-16-12-8-4)64-54-52-62-74-61-51-47-43-39-35-31-27-23-19-15-11-7-3;1-4-7-10-13-16-19-22-25-28-31-34-37-45-52-60-55(59)47-40-38-39-46-54(58)53-57(50-43-36-33-30-27-24-21-18-15-12-9-6-3)51-44-42-49-56-48-41-35-32-29-26-23-20-17-14-11-8-5-2/h71,74,77H,5-70H2,1-4H3;54,56,58H,4-53H2,1-3H3.
What are the key properties of pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate has a molecular weight of 1996.51 g/mol, XLogP of 38.56, 124 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 7-hydroxy-8-[tetradecyl-[4-(tetradecylamino)butyl]amino]octanoate;pentadecyl 4-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate is sourced from PubChem (CID 158726105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).