bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate

C60H118N2O5 — CID 174350889

IUPACbis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
SMILESCCCCCCCCCCN(C(=O)CCCNC)C(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C60H118N2O5/c1-7-12-17-22-25-26-29-40-52-62(58(63)48-41-51-61-6)57(46-36-30-38-49-59(64)66-53-55(42-32-20-15-10-4)44-34-27-23-18-13-8-2)47-37-31-39-50-60(65)67-54-56(43-33-21-16-11-5)45-35-28-24-19-14-9-3/h55-57,61H,7-54H2,1-6H3
InChIKeyFCBSDXKSRGNGRI-UHFFFAOYSA-N
MW947.61 g/mol
LogP17.99
Rot. Bonds54

About bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate

bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate (PubChem CID 174350889) has the molecular formula C60H118N2O5 and a molecular weight of 947.61 g/mol. Its IUPAC name is bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
PubChem CID174350889
Molecular FormulaC60H118N2O5
Molecular Weight947.61 g/mol
Exact Mass946.90
IUPAC Namebis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
SMILESCCCCCCCCCCN(C(=O)CCCNC)C(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C60H118N2O5/c1-7-12-17-22-25-26-29-40-52-62(58(63)48-41-51-61-6)57(46-36-30-38-49-59(64)66-53-55(42-32-20-15-10-4)44-34-27-23-18-13-8-2)47-37-31-39-50-60(65)67-54-56(43-33-21-16-11-5)45-35-28-24-19-14-9-3/h55-57,61H,7-54H2,1-6H3
InChIKeyFCBSDXKSRGNGRI-UHFFFAOYSA-N
XLogP17.99
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 517.99
H-Bond Donors ≤ 51
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-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
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
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
1-O-(2-ethylbutyl) 19-O-(2-ethylhexyl) 10-[9-(2-ethylhexanoyloxy)nonanoyl-[3-(methylamino)propyl]amino]nonadecanedioate
CID 171541859
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-[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-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate?
The IUPAC name of bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate (CID 174350889) is bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate?
The canonical SMILES for bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate is CCCCCCCCCCN(C(=O)CCCNC)C(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate?
The InChIKey is FCBSDXKSRGNGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118N2O5/c1-7-12-17-22-25-26-29-40-52-62(58(63)48-41-51-61-6)57(46-36-30-38-49-59(64)66-53-55(42-32-20-15-10-4)44-34-27-23-18-13-8-2)47-37-31-39-50-60(65)67-54-56(43-33-21-16-11-5)45-35-28-24-19-14-9-3/h55-57,61H,7-54H2,1-6H3.
What are the key properties of bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate?
bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate has a molecular weight of 947.61 g/mol, XLogP of 17.99, 54 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate is sourced from PubChem (CID 174350889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).