2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate

C62H122N2O5 — CID 154993819

IUPAC2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
SMILESCCCCCCCCCCN(C(=O)CCCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(O)OCC(CCCC)CCCCCC
InChIInChI=1S/C62H122N2O5/c1-6-11-16-19-20-25-30-38-54-64(60(65)48-37-39-51-63-52-40-41-53-63)59(46-33-26-21-23-28-35-49-61(66)68-55-57(42-14-9-4)44-31-17-12-7-2)47-34-27-22-24-29-36-50-62(67)69-56-58(43-15-10-5)45-32-18-13-8-3/h57-59,61,66H,6-56H2,1-5H3
InChIKeyIBDLPOURHHJUBW-UHFFFAOYSA-N
MW975.67 g/mol
LogP18.26
Rot. Bonds54

About 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate

2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate (PubChem CID 154993819) has the molecular formula C62H122N2O5 and a molecular weight of 975.67 g/mol. Its IUPAC name is 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate.

Molecular Properties

Compound Name2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
PubChem CID154993819
Molecular FormulaC62H122N2O5
Molecular Weight975.67 g/mol
Exact Mass974.94
IUPAC Name2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate
SMILESCCCCCCCCCCN(C(=O)CCCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(O)OCC(CCCC)CCCCCC
InChIInChI=1S/C62H122N2O5/c1-6-11-16-19-20-25-30-38-54-64(60(65)48-37-39-51-63-52-40-41-53-63)59(46-33-26-21-23-28-35-49-61(66)68-55-57(42-14-9-4)44-31-17-12-7-2)47-34-27-22-24-29-36-50-62(67)69-56-58(43-15-10-5)45-32-18-13-8-3/h57-59,61,66H,6-56H2,1-5H3
InChIKeyIBDLPOURHHJUBW-UHFFFAOYSA-N
XLogP18.26
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.67
LogP ≤ 518.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
2-butyloctyl 11-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]-20-oxoicosanoate
CID 171640456
bis(2-butyloctyl) 10-[3-[(2S)-heptan-2-yl]sulfanylpropanoyl-(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 174286493
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
8-O-[2-[[[(Z)-dec-4-enoyl]-(3-pyrrolidin-1-ylpropyl)amino]methyl]-3-[8-(2-hexyloctoxy)-8-hydroxyoctanoyl]oxypropyl] 1-O-(2-hexyloctyl) octanedioate
CID 171658620
diundecan-5-yl 10-[octanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 164814022
2-hexyldecyl 6-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(2-pyrrolidin-1-ylethyl)amino]hexanoate
CID 154625774
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate?
The IUPAC name of 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate (CID 154993819) is 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate.
What is the SMILES notation for 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate?
The canonical SMILES for 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate is CCCCCCCCCCN(C(=O)CCCCN1CCCC1)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(O)OCC(CCCC)CCCCCC.
What is the InChIKey of 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate?
The InChIKey is IBDLPOURHHJUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122N2O5/c1-6-11-16-19-20-25-30-38-54-64(60(65)48-37-39-51-63-52-40-41-53-63)59(46-33-26-21-23-28-35-49-61(66)68-55-57(42-14-9-4)44-31-17-12-7-2)47-34-27-22-24-29-36-50-62(67)69-56-58(43-15-10-5)45-32-18-13-8-3/h57-59,61,66H,6-56H2,1-5H3.
What are the key properties of 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate?
2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate has a molecular weight of 975.67 g/mol, XLogP of 18.26, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctyl 19-(2-butyloctoxy)-10-[decyl(5-pyrrolidin-1-ylpentanoyl)amino]-19-hydroxynonadecanoate is sourced from PubChem (CID 154993819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).