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

C187H374N8O16 — CID 159015987

IUPACdodecyl 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
SMILESCCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCOC(=O)CCCNCCCN(C)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C84H167N3O7.C67H135N3O5.C36H72N2O4/c1-6-11-16-21-26-31-36-38-41-46-51-56-69-85(73-63-66-82(89)92-76-60-53-48-43-34-29-24-19-14-9-4)70-58-59-72-86(71-57-52-47-42-39-37-32-27-22-17-12-7-2)79-81(88)80-87(74-64-67-83(90)93-77-61-54-49-44-35-30-25-20-15-10-5)75-65-68-84(91)94-78-62-55-50-45-40-33-28-23-18-13-8-3;1-5-9-13-17-21-25-29-31-33-37-41-45-55-68-56-46-48-58-69(57-47-42-38-34-32-30-26-22-18-14-10-6-2)63-65(71)64-70(59-51-53-66(72)74-61-49-43-39-35-27-23-19-15-11-7-3)60-52-54-67(73)75-62-50-44-40-36-28-24-20-16-12-8-4;1-4-6-8-10-12-14-16-18-20-22-33-41-35(39)27-24-29-37-30-26-32-38(3)31-25-28-36(40)42-34-23-21-19-17-15-13-11-9-7-5-2/h81,88H,6-80H2,1-5H3;65,68,71H,5-64H2,1-4H3;37H,4-34H2,1-3H3
InChIKeyJTCBJGXSVNRMLL-UHFFFAOYSA-N
MW2991.09 g/mol
LogP53.16
Rot. Bonds180

About 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

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 (PubChem CID 159015987) has the molecular formula C187H374N8O16 and a molecular weight of 2991.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedodecyl 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
PubChem CID159015987
Molecular FormulaC187H374N8O16
Molecular Weight2991.09 g/mol
Exact Mass2988.87
IUPAC Namedodecyl 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
SMILESCCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCOC(=O)CCCNCCCN(C)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C84H167N3O7.C67H135N3O5.C36H72N2O4/c1-6-11-16-21-26-31-36-38-41-46-51-56-69-85(73-63-66-82(89)92-76-60-53-48-43-34-29-24-19-14-9-4)70-58-59-72-86(71-57-52-47-42-39-37-32-27-22-17-12-7-2)79-81(88)80-87(74-64-67-83(90)93-77-61-54-49-44-35-30-25-20-15-10-5)75-65-68-84(91)94-78-62-55-50-45-40-33-28-23-18-13-8-3;1-5-9-13-17-21-25-29-31-33-37-41-45-55-68-56-46-48-58-69(57-47-42-38-34-32-30-26-22-18-14-10-6-2)63-65(71)64-70(59-51-53-66(72)74-61-49-43-39-35-27-23-19-15-11-7-3)60-52-54-67(73)75-62-50-44-40-36-28-24-20-16-12-8-4;1-4-6-8-10-12-14-16-18-20-22-33-41-35(39)27-24-29-37-30-26-32-38(3)31-25-28-36(40)42-34-23-21-19-17-15-13-11-9-7-5-2/h81,88H,6-80H2,1-5H3;65,68,71H,5-64H2,1-4H3;37H,4-34H2,1-3H3
InChIKeyJTCBJGXSVNRMLL-UHFFFAOYSA-N
XLogP53.16
TPSA268.06 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds180
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002991.09
LogP ≤ 553.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419
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-[[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
2-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[4-[3-[bis[2-(dodecylamino)-2-oxoethyl]amino]propyl-[2-(dodecylamino)-2-oxoethyl]amino]butyl]amino]-N-dodecylacetamide;ethane;pentadecyl 4-[3-[bis(4-oxo-4-pentadecoxybutyl)amino]propyl-methylamino]butanoate;pentadecyl 4-[3-[methyl-(4-oxo-4-pentadecoxybutyl)amino]propylamino]butanoate
CID 160696584
pentadecyl butanoate;pentadecyl 4-[[2-hydroxy-3-[4-[2-hydroxyhexyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]butanoate
CID 159780960
nonyl 4-(nonylamino)butanoate
CID 142432007
heptadecan-9-yl 6-[3-[2-hydroxyethyl-(4-oxo-4-undecoxybutyl)amino]propylamino]hexanoate
CID 177094266
pentyl 4-[2-hydroxyethyl(nonyl)amino]butanoate
CID 129286302
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
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCOC(=O)CCCNCCCN(C)CCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is JTCBJGXSVNRMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H167N3O7.C67H135N3O5.C36H72N2O4/c1-6-11-16-21-26-31-36-38-41-46-51-56-69-85(73-63-66-82(89)92-76-60-53-48-43-34-29-24-19-14-9-4)70-58-59-72-86(71-57-52-47-42-39-37-32-27-22-17-12-7-2)79-81(88)80-87(74-64-67-83(90)93-77-61-54-49-44-35-30-25-20-15-10-5)75-65-68-84(91)94-78-62-55-50-45-40-33-28-23-18-13-8-3;1-5-9-13-17-21-25-29-31-33-37-41-45-55-68-56-46-48-58-69(57-47-42-38-34-32-30-26-22-18-14-10-6-2)63-65(71)64-70(59-51-53-66(72)74-61-49-43-39-35-27-23-19-15-11-7-3)60-52-54-67(73)75-62-50-44-40-36-28-24-20-16-12-8-4;1-4-6-8-10-12-14-16-18-20-22-33-41-35(39)27-24-29-37-30-26-32-38(3)31-25-28-36(40)42-34-23-21-19-17-15-13-11-9-7-5-2/h81,88H,6-80H2,1-5H3;65,68,71H,5-64H2,1-4H3;37H,4-34H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 2991.09 g/mol, XLogP of 53.16, 180 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159015987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).