bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate

C66H130N2O5 — CID 155097973

IUPACbis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
SMILESCCCCCCCCCCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C66H130N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h61-63H,8-60H2,1-7H3
InChIKeyXKLJXJKIEQNRLA-UHFFFAOYSA-N
MW1031.77 g/mol
LogP20.28
Rot. Bonds59

About bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate

bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate (PubChem CID 155097973) has the molecular formula C66H130N2O5 and a molecular weight of 1031.77 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
PubChem CID155097973
Molecular FormulaC66H130N2O5
Molecular Weight1031.77 g/mol
Exact Mass1031.00
IUPAC Namebis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
SMILESCCCCCCCCCCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C66H130N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h61-63H,8-60H2,1-7H3
InChIKeyXKLJXJKIEQNRLA-UHFFFAOYSA-N
XLogP20.28
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.77
LogP ≤ 520.28
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-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
bis(2-butyloctyl) 10-[4-(dimethylamino)butyl-[3-(pentyldisulfanyl)propanoyl]amino]nonadecanedioate
CID 171658857
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-hexyldecyl) 7-[decyl-[4-(methylamino)butanoyl]amino]tridecanedioate
CID 174350889
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
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate (CID 155097973) is bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate is CCCCCCCCCCCCCCCCN(C(=O)CCCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate?
The InChIKey is XKLJXJKIEQNRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H130N2O5/c1-8-13-18-21-22-23-24-25-26-27-28-33-38-46-58-68(64(69)54-45-47-57-67(6)7)63(52-41-34-29-31-36-43-55-65(70)72-59-61(48-16-11-4)50-39-19-14-9-2)53-42-35-30-32-37-44-56-66(71)73-60-62(49-17-12-5)51-40-20-15-10-3/h61-63H,8-60H2,1-7H3.
What are the key properties of bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate?
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate has a molecular weight of 1031.77 g/mol, XLogP of 20.28, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate is sourced from PubChem (CID 155097973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).