2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate

C44H89N3O3 — CID 164813939

IUPAC2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
SMILESCCCCCCCCCCC(O)CN(CCCCN1CCN(C)CC1)CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C44H89N3O3/c1-5-8-11-14-17-19-22-25-30-42(29-24-21-16-13-10-7-3)41-50-44(49)32-35-47(34-28-27-33-46-38-36-45(4)37-39-46)40-43(48)31-26-23-20-18-15-12-9-6-2/h42-43,48H,5-41H2,1-4H3
InChIKeyLEIUBPRAZFUWRH-UHFFFAOYSA-N
MW708.21 g/mol
LogP11.04
Rot. Bonds37

About 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate

2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate (PubChem CID 164813939) has the molecular formula C44H89N3O3 and a molecular weight of 708.21 g/mol. Its IUPAC name is 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate.

Molecular Properties

Compound Name2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
PubChem CID164813939
Molecular FormulaC44H89N3O3
Molecular Weight708.21 g/mol
Exact Mass707.69
IUPAC Name2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
SMILESCCCCCCCCCCC(O)CN(CCCCN1CCN(C)CC1)CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C44H89N3O3/c1-5-8-11-14-17-19-22-25-30-42(29-24-21-16-13-10-7-3)41-50-44(49)32-35-47(34-28-27-33-46-38-36-45(4)37-39-46)40-43(48)31-26-23-20-18-15-12-9-6-2/h42-43,48H,5-41H2,1-4H3
InChIKeyLEIUBPRAZFUWRH-UHFFFAOYSA-N
XLogP11.04
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.21
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
CID 168857954
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
2-octyldecyl 3-[4-[7-[4-[bis[3-(2-octyldecoxy)-3-oxopropyl]amino]butyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]butyl-[3-(2-octyldecoxy)-3-oxopropyl]amino]propanoate
CID 170161756
[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
CID 174306068
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
1-[5-(decylamino)pentyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]dodecan-2-ol
CID 59630645
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 171074007
butyl 9-[4-[2-[4-[2-[4-[bis[7-(2-ethylbutoxy)-2-hydroxy-7-oxoheptyl]amino]butanoyloxy]ethyl]piperazin-1-yl]ethyldisulfanyl]butyl-(9-butoxy-2-hydroxy-9-oxononyl)amino]-8-hydroxynonanoate
CID 166078478

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate?
The IUPAC name of 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate (CID 164813939) is 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate.
What is the SMILES notation for 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate?
The canonical SMILES for 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate is CCCCCCCCCCC(O)CN(CCCCN1CCN(C)CC1)CCC(=O)OCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate?
The InChIKey is LEIUBPRAZFUWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H89N3O3/c1-5-8-11-14-17-19-22-25-30-42(29-24-21-16-13-10-7-3)41-50-44(49)32-35-47(34-28-27-33-46-38-36-45(4)37-39-46)40-43(48)31-26-23-20-18-15-12-9-6-2/h42-43,48H,5-41H2,1-4H3.
What are the key properties of 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate?
2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate has a molecular weight of 708.21 g/mol, XLogP of 11.04, 37 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate is sourced from PubChem (CID 164813939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).