pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate

C65H134N4O4 — CID 166813931

IUPACpentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC)CCCC
InChIInChI=1S/C65H134N4O4/c1-6-11-16-19-22-25-28-31-34-37-40-43-48-58-73-65(72)50-49-51-66-59-63(70)60-68(54-44-41-38-35-32-29-26-23-20-17-12-7-2)56-46-47-57-69(62-64(71)61-67(52-14-9-4)53-15-10-5)55-45-42-39-36-33-30-27-24-21-18-13-8-3/h63-64,66,70-71H,6-62H2,1-5H3
InChIKeyQMIMFVSYEQAUJN-UHFFFAOYSA-N
MW1035.81 g/mol
LogP17.40
Rot. Bonds63

About pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate

pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate (PubChem CID 166813931) has the molecular formula C65H134N4O4 and a molecular weight of 1035.81 g/mol. Its IUPAC name is pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate.

Molecular Properties

Compound Namepentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
PubChem CID166813931
Molecular FormulaC65H134N4O4
Molecular Weight1035.81 g/mol
Exact Mass1035.04
IUPAC Namepentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
SMILESCCCCCCCCCCCCCCCOC(=O)CCCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC)CCCC
InChIInChI=1S/C65H134N4O4/c1-6-11-16-19-22-25-28-31-34-37-40-43-48-58-73-65(72)50-49-51-66-59-63(70)60-68(54-44-41-38-35-32-29-26-23-20-17-12-7-2)56-46-47-57-69(62-64(71)61-67(52-14-9-4)53-15-10-5)55-45-42-39-36-33-30-27-24-21-18-13-8-3/h63-64,66,70-71H,6-62H2,1-5H3
InChIKeyQMIMFVSYEQAUJN-UHFFFAOYSA-N
XLogP17.40
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds63
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.81
LogP ≤ 517.40
H-Bond Donors ≤ 53
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-[[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
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 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
8-[2,3-dihydroxypropyl-(6-oxo-6-undecoxyhexyl)amino]octanoic acid
CID 176894869
nonyl 4-(nonylamino)butanoate
CID 142432007
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 2-[[3-[5-[4-[bis(2-dodecoxy-2-oxoethyl)amino]-3-hydroxybutyl]nonadecyl-tetradecylamino]-2-hydroxypropyl]amino]acetate
CID 138548479
heptadecan-9-yl 8-[[2-hydroxy-8-(methylcarbamoylamino)octyl]-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 171623652

Frequently Asked Questions

What is the IUPAC name of pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
The IUPAC name of pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate (CID 166813931) is pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate.
What is the SMILES notation for pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
The canonical SMILES for pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate is CCCCCCCCCCCCCCCOC(=O)CCCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CN(CCCC)CCCC.
What is the InChIKey of pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
The InChIKey is QMIMFVSYEQAUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H134N4O4/c1-6-11-16-19-22-25-28-31-34-37-40-43-48-58-73-65(72)50-49-51-66-59-63(70)60-68(54-44-41-38-35-32-29-26-23-20-17-12-7-2)56-46-47-57-69(62-64(71)61-67(52-14-9-4)53-15-10-5)55-45-42-39-36-33-30-27-24-21-18-13-8-3/h63-64,66,70-71H,6-62H2,1-5H3.
What are the key properties of pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate?
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate has a molecular weight of 1035.81 g/mol, XLogP of 17.40, 63 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate is sourced from PubChem (CID 166813931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).