bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate

C61H121N3O5 — CID 164724530

IUPACbis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCN(CCCN(C)C)C(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C61H121N3O5/c1-9-15-21-25-27-37-50-64(51-38-28-26-22-16-10-2)59(65)48-53-63(52-39-49-62(7)8)58(44-33-29-35-46-60(66)68-54-56(40-19-13-5)42-31-23-17-11-3)45-34-30-36-47-61(67)69-55-57(41-20-14-6)43-32-24-18-12-4/h56-58H,9-55H2,1-8H3
InChIKeyDAYOJXJGJNABHN-UHFFFAOYSA-N
MW976.65 g/mol
LogP17.09
Rot. Bonds54

About bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate

bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate (PubChem CID 164724530) has the molecular formula C61H121N3O5 and a molecular weight of 976.65 g/mol. Its IUPAC name is bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
PubChem CID164724530
Molecular FormulaC61H121N3O5
Molecular Weight976.65 g/mol
Exact Mass975.93
IUPAC Namebis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCN(CCCN(C)C)C(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C61H121N3O5/c1-9-15-21-25-27-37-50-64(51-38-28-26-22-16-10-2)59(65)48-53-63(52-39-49-62(7)8)58(44-33-29-35-46-60(66)68-54-56(40-19-13-5)42-31-23-17-11-3)45-34-30-36-47-61(67)69-55-57(41-20-14-6)43-32-24-18-12-4/h56-58H,9-55H2,1-8H3
InChIKeyDAYOJXJGJNABHN-UHFFFAOYSA-N
XLogP17.09
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds54
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.65
LogP ≤ 517.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate
CID 171658979
2-hexyldecyl 6-[hexyl-[8-[[3-[hexyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-3-oxopropyl]-methylamino]octanoyl]amino]hexanoate
CID 176605629
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
CID 154645646
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
2-hexyldecyl 3-[hexyl-[8-[[8-[hexyl-[3-(2-hexyldecoxy)-3-oxopropyl]amino]-8-oxooctyl]-methylamino]octanoyl]amino]propanoate
CID 176605624
2-hexyldecyl 6-[9-bromononanoyl(hexyl)amino]hexanoate
CID 176570542
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
2-hexyldecyl 6-[(2-bromoacetyl)-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773476
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate?
The IUPAC name of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate (CID 164724530) is bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate?
The canonical SMILES for bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate is CCCCCCCCN(CCCCCCCC)C(=O)CCN(CCCN(C)C)C(CCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate?
The InChIKey is DAYOJXJGJNABHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H121N3O5/c1-9-15-21-25-27-37-50-64(51-38-28-26-22-16-10-2)59(65)48-53-63(52-39-49-62(7)8)58(44-33-29-35-46-60(66)68-54-56(40-19-13-5)42-31-23-17-11-3)45-34-30-36-47-61(67)69-55-57(41-20-14-6)43-32-24-18-12-4/h56-58H,9-55H2,1-8H3.
What are the key properties of bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate?
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate has a molecular weight of 976.65 g/mol, XLogP of 17.09, 54 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate is sourced from PubChem (CID 164724530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).