pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate

C79H161N3O6 — CID 159780960

IUPACpentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC.CCCCCCCCCCCCCCCOC(=O)CCCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CCCC
InChIInChI=1S/C60H123N3O4.C19H38O2/c1-5-9-13-16-19-22-25-28-31-34-37-40-45-54-67-60(66)48-46-49-61-55-59(65)57-63(51-42-39-36-33-30-27-24-21-18-15-11-7-3)53-44-43-52-62(56-58(64)47-12-8-4)50-41-38-35-32-29-26-23-20-17-14-10-6-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h58-59,61,64-65H,5-57H2,1-4H3;3-18H2,1-2H3
InChIKeyNHIWMZWNNAYALP-UHFFFAOYSA-N
MW1249.17 g/mol
LogP23.11
Rot. Bonds74

About pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate

pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate (PubChem CID 159780960) has the molecular formula C79H161N3O6 and a molecular weight of 1249.17 g/mol. Its IUPAC name is pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate.

Molecular Properties

Compound Namepentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
PubChem CID159780960
Molecular FormulaC79H161N3O6
Molecular Weight1249.17 g/mol
Exact Mass1248.24
IUPAC Namepentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCC.CCCCCCCCCCCCCCCOC(=O)CCCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CCCC
InChIInChI=1S/C60H123N3O4.C19H38O2/c1-5-9-13-16-19-22-25-28-31-34-37-40-45-54-67-60(66)48-46-49-61-55-59(65)57-63(51-42-39-36-33-30-27-24-21-18-15-11-7-3)53-44-43-52-62(56-58(64)47-12-8-4)50-41-38-35-32-29-26-23-20-17-14-10-6-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h58-59,61,64-65H,5-57H2,1-4H3;3-18H2,1-2H3
InChIKeyNHIWMZWNNAYALP-UHFFFAOYSA-N
XLogP23.11
TPSA111.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds74
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001249.17
LogP ≤ 523.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
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
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
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
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652
dodecyl 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate
CID 138548479
pentyl 8-[(8-heptadecan-9-yloxy-2-hydroxy-8-oxooctyl)-(3-hydroxypropyl)amino]-7-hydroxyoctanoate
CID 176869604
8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
CID 176894869

Frequently Asked Questions

What is the IUPAC name of pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate?
The IUPAC name of pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate (CID 159780960) is pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate.
What is the SMILES notation for pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate?
The canonical SMILES for pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate is CCCCCCCCCCCCCCCOC(=O)CCC.CCCCCCCCCCCCCCCOC(=O)CCCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CCCC.
What is the InChIKey of pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate?
The InChIKey is NHIWMZWNNAYALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H123N3O4.C19H38O2/c1-5-9-13-16-19-22-25-28-31-34-37-40-45-54-67-60(66)48-46-49-61-55-59(65)57-63(51-42-39-36-33-30-27-24-21-18-15-11-7-3)53-44-43-52-62(56-58(64)47-12-8-4)50-41-38-35-32-29-26-23-20-17-14-10-6-2;1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19(20)17-4-2/h58-59,61,64-65H,5-57H2,1-4H3;3-18H2,1-2H3.
What are the key properties of pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate?
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate has a molecular weight of 1249.17 g/mol, XLogP of 23.11, 74 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate is sourced from PubChem (CID 159780960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).