pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate

C74H149N3O5 — CID 146409419

IUPACpentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC
InChIInChI=1S/C74H149N3O5/c1-5-9-13-17-21-25-29-33-37-41-45-49-54-64-76(65-55-53-63-75-62-52-48-44-40-36-32-28-24-20-16-12-8-4)70-72(78)71-77(66-58-60-73(79)81-68-56-50-46-42-38-34-30-26-22-18-14-10-6-2)67-59-61-74(80)82-69-57-51-47-43-39-35-31-27-23-19-15-11-7-3/h72,75,78H,5-71H2,1-4H3
InChIKeyMMALOCIYFPYKMT-UHFFFAOYSA-N
MW1161.02 g/mol
LogP21.94
Rot. Bonds72

About pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate

pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate (PubChem CID 146409419) has the molecular formula C74H149N3O5 and a molecular weight of 1161.02 g/mol. Its IUPAC name is pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate.

Molecular Properties

Compound Namepentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
PubChem CID146409419
Molecular FormulaC74H149N3O5
Molecular Weight1161.02 g/mol
Exact Mass1160.15
IUPAC Namepentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC
InChIInChI=1S/C74H149N3O5/c1-5-9-13-17-21-25-29-33-37-41-45-49-54-64-76(65-55-53-63-75-62-52-48-44-40-36-32-28-24-20-16-12-8-4)70-72(78)71-77(66-58-60-73(79)81-68-56-50-46-42-38-34-30-26-22-18-14-10-6-2)67-59-61-74(80)82-69-57-51-47-43-39-35-31-27-23-19-15-11-7-3/h72,75,78H,5-71H2,1-4H3
InChIKeyMMALOCIYFPYKMT-UHFFFAOYSA-N
XLogP21.94
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds72
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.02
LogP ≤ 521.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
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 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
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
nonyl 4-(nonylamino)butanoate
CID 142432007
8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
CID 176894869
(2S)-1-amino-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propan-2-ol
CID 155441245
heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
CID 177094266
3-[(8-heptadecan-9-yloxy-8-oxooctyl)-(8-nonoxy-8-oxooctyl)amino]propanoic acid;nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 130238352

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
The IUPAC name of pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate (CID 146409419) is pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate.
What is the SMILES notation for pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
The canonical SMILES for pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate is CCCCCCCCCCCCCCCOC(=O)CCCN(CCCC(=O)OCCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCCC)CCCCNCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
The InChIKey is MMALOCIYFPYKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H149N3O5/c1-5-9-13-17-21-25-29-33-37-41-45-49-54-64-76(65-55-53-63-75-62-52-48-44-40-36-32-28-24-20-16-12-8-4)70-72(78)71-77(66-58-60-73(79)81-68-56-50-46-42-38-34-30-26-22-18-14-10-6-2)67-59-61-74(80)82-69-57-51-47-43-39-35-31-27-23-19-15-11-7-3/h72,75,78H,5-71H2,1-4H3.
What are the key properties of pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate?
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate has a molecular weight of 1161.02 g/mol, XLogP of 21.94, 72 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate is sourced from PubChem (CID 146409419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).