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

C152H306N6O12 — CID 159054804

IUPACdodecyl 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
SMILESCC.CCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C83H165N3O7.C67H135N3O5.C2H6/c1-6-11-16-21-26-31-36-38-40-45-50-55-68-84(72-62-65-81(88)91-75-59-52-47-42-33-28-23-18-13-8-3)69-57-58-71-85(70-56-51-46-41-39-37-32-27-22-17-12-7-2)78-80(87)79-86(73-63-66-82(89)92-76-60-53-48-43-34-29-24-19-14-9-4)74-64-67-83(90)93-77-61-54-49-44-35-30-25-20-15-10-5;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;1-2/h80,87H,6-79H2,1-5H3;65,68,71H,5-64H2,1-4H3;1-2H3
InChIKeyJXSKZFXCVBYGAE-UHFFFAOYSA-N
MW2410.15 g/mol
LogP44.41
Rot. Bonds145

About 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

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 (PubChem CID 159054804) has the molecular formula C152H306N6O12 and a molecular weight of 2410.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedodecyl 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
PubChem CID159054804
Molecular FormulaC152H306N6O12
Molecular Weight2410.15 g/mol
Exact Mass2408.35
IUPAC Namedodecyl 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
SMILESCC.CCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C83H165N3O7.C67H135N3O5.C2H6/c1-6-11-16-21-26-31-36-38-40-45-50-55-68-84(72-62-65-81(88)91-75-59-52-47-42-33-28-23-18-13-8-3)69-57-58-71-85(70-56-51-46-41-39-37-32-27-22-17-12-7-2)78-80(87)79-86(73-63-66-82(89)92-76-60-53-48-43-34-29-24-19-14-9-4)74-64-67-83(90)93-77-61-54-49-44-35-30-25-20-15-10-5;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;1-2/h80,87H,6-79H2,1-5H3;65,68,71H,5-64H2,1-4H3;1-2H3
InChIKeyJXSKZFXCVBYGAE-UHFFFAOYSA-N
XLogP44.41
TPSA200.19 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds145
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002410.15
LogP ≤ 544.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

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-[[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 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-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 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
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
dodecyl 6-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)-[2-[(3-dodecoxy-3-oxopropyl)amino]ethyl]amino]ethyl]amino]hexanoate
CID 58105644
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCCCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.CCCCCCCCCCCCCCNCCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC(=O)OCCCCCCCCCCCC)CCCC(=O)OCCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is JXSKZFXCVBYGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H165N3O7.C67H135N3O5.C2H6/c1-6-11-16-21-26-31-36-38-40-45-50-55-68-84(72-62-65-81(88)91-75-59-52-47-42-33-28-23-18-13-8-3)69-57-58-71-85(70-56-51-46-41-39-37-32-27-22-17-12-7-2)78-80(87)79-86(73-63-66-82(89)92-76-60-53-48-43-34-29-24-19-14-9-4)74-64-67-83(90)93-77-61-54-49-44-35-30-25-20-15-10-5;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;1-2/h80,87H,6-79H2,1-5H3;65,68,71H,5-64H2,1-4H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2410.15 g/mol, XLogP of 44.41, 145 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159054804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).