bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate

C58H114N2O5 — CID 146431089

IUPACbis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C58H114N2O5/c1-9-15-20-32-41-52(39-18-12-4)50-64-56(61)46-36-29-24-22-23-27-34-44-55(60(49-38-48-59(7)8)58(63)54(14-6)43-31-17-11-3)45-35-28-25-26-30-37-47-57(62)65-51-53(40-19-13-5)42-33-21-16-10-2/h52-55H,9-51H2,1-8H3
InChIKeyNWAFIPFQUHUPDQ-UHFFFAOYSA-N
MW919.56 g/mol
LogP17.01
Rot. Bonds50

About bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate (PubChem CID 146431089) has the molecular formula C58H114N2O5 and a molecular weight of 919.56 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
PubChem CID146431089
Molecular FormulaC58H114N2O5
Molecular Weight919.56 g/mol
Exact Mass918.87
IUPAC Namebis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC
InChIInChI=1S/C58H114N2O5/c1-9-15-20-32-41-52(39-18-12-4)50-64-56(61)46-36-29-24-22-23-27-34-44-55(60(49-38-48-59(7)8)58(63)54(14-6)43-31-17-11-3)45-35-28-25-26-30-37-47-57(62)65-51-53(40-19-13-5)42-33-21-16-10-2/h52-55H,9-51H2,1-8H3
InChIKeyNWAFIPFQUHUPDQ-UHFFFAOYSA-N
XLogP17.01
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.56
LogP ≤ 517.01
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

2-butyloctyl 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]octadecanoate
CID 146431090
bis(2-butyloctyl) 10-[5-(dimethylamino)pentanoyl-hexadecylamino]nonadecanedioate
CID 155097973
1-O-(2-hexyldecyl) 13-O-(2-octyldodecyl) 7-[3-(dimethylamino)propyl-(9-ethoxy-9-oxononanoyl)amino]tridecanedioate
CID 177273428
bis(2-hexyldecyl) 7-[decyl-[5-(dimethylamino)pentanoyl]amino]tridecanedioate
CID 154645635
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
bis(2-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530
1-O-(2-butyloctyl) 8-O-[2-[4-(dimethylamino)butanoyloxy]-3-[7-(2-hexyldecoxy)-7-oxoheptanoyl]oxypropyl] octanedioate
CID 175445247
2-butyloctyl 8-[3-[8-(2-butyloctoxy)-8-oxooctoxy]-2-[4-(dimethylamino)butyl-nonanoylamino]propoxy]octanoate
CID 171658874
bis(2-butyloctyl) 10-[decyl-[5-(dibutylamino)pentanoyl]amino]nonadecanedioate
CID 154645653
1-O-(2-hexyldecyl) 13-O-(2-hexyloctyl) 7-[5-(dimethylamino)pentyl-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]tridecanedioate
CID 177078520

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate (CID 146431089) is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate is CCCCCCC(CCCC)COC(=O)CCCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CCCN(C)C)C(=O)C(CC)CCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate?
The InChIKey is NWAFIPFQUHUPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H114N2O5/c1-9-15-20-32-41-52(39-18-12-4)50-64-56(61)46-36-29-24-22-23-27-34-44-55(60(49-38-48-59(7)8)58(63)54(14-6)43-31-17-11-3)45-35-28-25-26-30-37-47-57(62)65-51-53(40-19-13-5)42-33-21-16-10-2/h52-55H,9-51H2,1-8H3.
What are the key properties of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate?
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate has a molecular weight of 919.56 g/mol, XLogP of 17.01, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-(2-ethylheptanoyl)amino]icosanedioate is sourced from PubChem (CID 146431089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).