1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate

C62H120N2O5 — CID 146552089

IUPAC1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCCCC(=O)N(CCCN1CCCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCCC)CCCCCC
InChIInChI=1S/C62H120N2O5/c1-6-11-16-19-20-27-36-48-60(65)64(54-41-53-63-51-39-30-40-52-63)59(46-34-25-21-23-28-37-49-61(66)68-55-57(42-15-10-5)44-32-17-12-7-2)47-35-26-22-24-29-38-50-62(67)69-56-58(43-31-14-9-4)45-33-18-13-8-3/h57-59H,6-56H2,1-5H3
InChIKeyDAFUBSRHIMAOHR-UHFFFAOYSA-N
MW973.65 g/mol
LogP18.47
Rot. Bonds52

About 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate

1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate (PubChem CID 146552089) has the molecular formula C62H120N2O5 and a molecular weight of 973.65 g/mol. Its IUPAC name is 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate.

Molecular Properties

Compound Name1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
PubChem CID146552089
Molecular FormulaC62H120N2O5
Molecular Weight973.65 g/mol
Exact Mass972.92
IUPAC Name1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
SMILESCCCCCCCCCC(=O)N(CCCN1CCCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCCC)CCCCCC
InChIInChI=1S/C62H120N2O5/c1-6-11-16-19-20-27-36-48-60(65)64(54-41-53-63-51-39-30-40-52-63)59(46-34-25-21-23-28-37-49-61(66)68-55-57(42-15-10-5)44-32-17-12-7-2)47-35-26-22-24-29-38-50-62(67)69-56-58(43-31-14-9-4)45-33-18-13-8-3/h57-59H,6-56H2,1-5H3
InChIKeyDAFUBSRHIMAOHR-UHFFFAOYSA-N
XLogP18.47
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.65
LogP ≤ 518.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate with MolForge

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Related Compounds

2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
CID 171640456
2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
CID 154993819
bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 174286493
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
2-octyldecyl 3-[[3-(2-octyldecoxy)-3-oxopropyl]-(2-piperidin-1-ylethyl)amino]propanoate
CID 164814121
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate?
The IUPAC name of 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate (CID 146552089) is 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate.
What is the SMILES notation for 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate?
The canonical SMILES for 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate is CCCCCCCCCC(=O)N(CCCN1CCCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCCC)CCCCCC.
What is the InChIKey of 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate?
The InChIKey is DAFUBSRHIMAOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H120N2O5/c1-6-11-16-19-20-27-36-48-60(65)64(54-41-53-63-51-39-30-40-52-63)59(46-34-25-21-23-28-37-49-61(66)68-55-57(42-15-10-5)44-32-17-12-7-2)47-35-26-22-24-29-38-50-62(67)69-56-58(43-31-14-9-4)45-33-18-13-8-3/h57-59H,6-56H2,1-5H3.
What are the key properties of 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate?
1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate has a molecular weight of 973.65 g/mol, XLogP of 18.47, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate is sourced from PubChem (CID 146552089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).