bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate

C57H112N2O5S2 — CID 171658857

IUPACbis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCCN(C)C)C(=O)CCSSCCCCC
InChIInChI=1S/C57H112N2O5S2/c1-8-13-18-28-39-52(37-16-11-4)50-63-56(61)43-32-26-22-20-24-30-41-54(59(47-35-34-46-58(6)7)55(60)45-49-66-65-48-36-15-10-3)42-31-25-21-23-27-33-44-57(62)64-51-53(38-17-12-5)40-29-19-14-9-2/h52-54H,8-51H2,1-7H3
InChIKeyAAKKRQAHDKXDHM-UHFFFAOYSA-N
MW969.67 g/mol
LogP17.37
Rot. Bonds52

About bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate

bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate (PubChem CID 171658857) has the molecular formula C57H112N2O5S2 and a molecular weight of 969.67 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
PubChem CID171658857
Molecular FormulaC57H112N2O5S2
Molecular Weight969.67 g/mol
Exact Mass968.80
IUPAC Namebis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCCN(C)C)C(=O)CCSSCCCCC
InChIInChI=1S/C57H112N2O5S2/c1-8-13-18-28-39-52(37-16-11-4)50-63-56(61)43-32-26-22-20-24-30-41-54(59(47-35-34-46-58(6)7)55(60)45-49-66-65-48-36-15-10-3)42-31-25-21-23-27-33-44-57(62)64-51-53(38-17-12-5)40-29-19-14-9-2/h52-54H,8-51H2,1-7H3
InChIKeyAAKKRQAHDKXDHM-UHFFFAOYSA-N
XLogP17.37
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.67
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
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-[3-(dimethylamino)propyl-[8-oxo-8-(3-pentyloctoxy)octanoyl]amino]octadecanoate
CID 169107790
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
CID 171658874
bis(2-butyloctyl) 10-[decyl-[5-(diethylamino)pentanoyl]amino]nonadecanedioate
CID 154645637
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate
CID 171658979
2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
CID 146431089
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate (CID 171658857) is bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate is CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCCN(C)C)C(=O)CCSSCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate?
The InChIKey is AAKKRQAHDKXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H112N2O5S2/c1-8-13-18-28-39-52(37-16-11-4)50-63-56(61)43-32-26-22-20-24-30-41-54(59(47-35-34-46-58(6)7)55(60)45-49-66-65-48-36-15-10-3)42-31-25-21-23-27-33-44-57(62)64-51-53(38-17-12-5)40-29-19-14-9-2/h52-54H,8-51H2,1-7H3.
What are the key properties of bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate?
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate has a molecular weight of 969.67 g/mol, XLogP of 17.37, 52 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate is sourced from PubChem (CID 171658857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).