2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate

C57H113N3O4 — CID 164814001

IUPAC2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCN(CCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN1CCN(C)CC1
InChIInChI=1S/C57H113N3O4/c1-6-10-14-18-22-24-28-32-40-54(38-30-26-20-16-12-8-3)52-63-56(61)42-34-36-44-59(50-51-60-48-46-58(5)47-49-60)45-37-35-43-57(62)64-53-55(39-31-27-21-17-13-9-4)41-33-29-25-23-19-15-11-7-2/h54-55H,6-53H2,1-5H3
InChIKeyGXFDMDOPYJOMJQ-UHFFFAOYSA-N
MW904.55 g/mol
LogP15.76
Rot. Bonds49

About 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate

2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate (PubChem CID 164814001) has the molecular formula C57H113N3O4 and a molecular weight of 904.55 g/mol. Its IUPAC name is 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate.

Molecular Properties

Compound Name2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
PubChem CID164814001
Molecular FormulaC57H113N3O4
Molecular Weight904.55 g/mol
Exact Mass903.87
IUPAC Name2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCN(CCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN1CCN(C)CC1
InChIInChI=1S/C57H113N3O4/c1-6-10-14-18-22-24-28-32-40-54(38-30-26-20-16-12-8-3)52-63-56(61)42-34-36-44-59(50-51-60-48-46-58(5)47-49-60)45-37-35-43-57(62)64-53-55(39-31-27-21-17-13-9-4)41-33-29-25-23-19-15-11-7-2/h54-55H,6-53H2,1-5H3
InChIKeyGXFDMDOPYJOMJQ-UHFFFAOYSA-N
XLogP15.76
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.55
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate with MolForge

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Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-octyldodecyl 3-[2-hydroxydodecyl-[4-(4-methylpiperazin-1-yl)butyl]amino]propanoate
CID 164813939
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
pentyl 8-[2-(4-methylpiperazin-1-yl)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 167418965
[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-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
CID 168857954

Frequently Asked Questions

What is the IUPAC name of 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate?
The IUPAC name of 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate (CID 164814001) is 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate.
What is the SMILES notation for 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate?
The canonical SMILES for 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate is CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCN(CCCCC(=O)OCC(CCCCCCCC)CCCCCCCCCC)CCN1CCN(C)CC1.
What is the InChIKey of 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate?
The InChIKey is GXFDMDOPYJOMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H113N3O4/c1-6-10-14-18-22-24-28-32-40-54(38-30-26-20-16-12-8-3)52-63-56(61)42-34-36-44-59(50-51-60-48-46-58(5)47-49-60)45-37-35-43-57(62)64-53-55(39-31-27-21-17-13-9-4)41-33-29-25-23-19-15-11-7-2/h54-55H,6-53H2,1-5H3.
What are the key properties of 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate?
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate has a molecular weight of 904.55 g/mol, XLogP of 15.76, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate is sourced from PubChem (CID 164814001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).