bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate

C62H122N2O5 — CID 154645637

IUPACbis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)CCCCN(CC)CC)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C62H122N2O5/c1-8-15-20-23-24-29-34-42-54-64(60(65)50-41-43-53-63(13-6)14-7)59(48-37-30-25-27-32-39-51-61(66)68-55-57(44-18-11-4)46-35-21-16-9-2)49-38-31-26-28-33-40-52-62(67)69-56-58(45-19-12-5)47-36-22-17-10-3/h57-59H,8-56H2,1-7H3
InChIKeyXNAKVUXRMREAOQ-UHFFFAOYSA-N
MW975.67 g/mol
LogP18.72
Rot. Bonds55

About bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate

bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate (PubChem CID 154645637) has the molecular formula C62H122N2O5 and a molecular weight of 975.67 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
PubChem CID154645637
Molecular FormulaC62H122N2O5
Molecular Weight975.67 g/mol
Exact Mass974.94
IUPAC Namebis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)CCCCN(CC)CC)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C62H122N2O5/c1-8-15-20-23-24-29-34-42-54-64(60(65)50-41-43-53-63(13-6)14-7)59(48-37-30-25-27-32-39-51-61(66)68-55-57(44-18-11-4)46-35-21-16-9-2)49-38-31-26-28-33-40-52-62(67)69-56-58(45-19-12-5)47-36-22-17-10-3/h57-59H,8-56H2,1-7H3
InChIKeyXNAKVUXRMREAOQ-UHFFFAOYSA-N
XLogP18.72
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds55
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.67
LogP ≤ 518.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
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
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 8-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
1-O-(2-butyloctyl) 19-O-(2-pentyloctyl) 10-[decanoyl(3-piperidin-1-ylpropyl)amino]nonadecanedioate
CID 146552089
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
CID 171658874
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate (CID 154645637) is bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate is CCCCCCCCCCN(C(=O)CCCCN(CC)CC)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate?
The InChIKey is XNAKVUXRMREAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122N2O5/c1-8-15-20-23-24-29-34-42-54-64(60(65)50-41-43-53-63(13-6)14-7)59(48-37-30-25-27-32-39-51-61(66)68-55-57(44-18-11-4)46-35-21-16-9-2)49-38-31-26-28-33-40-52-62(67)69-56-58(45-19-12-5)47-36-22-17-10-3/h57-59H,8-56H2,1-7H3.
What are the key properties of bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate?
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate has a molecular weight of 975.67 g/mol, XLogP of 18.72, 55 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate is sourced from PubChem (CID 154645637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).