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

C62H122N2O5 — CID 154645646

IUPACbis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CC(CCCC)CCCCCC)C(=O)CCCCN(C)C
InChIInChI=1S/C62H122N2O5/c1-9-15-21-32-44-56(41-18-12-4)53-64(60(65)49-39-40-52-63(7)8)59(47-35-28-24-26-30-37-50-61(66)68-54-57(42-19-13-5)45-33-22-16-10-2)48-36-29-25-27-31-38-51-62(67)69-55-58(43-20-14-6)46-34-23-17-11-3/h56-59H,9-55H2,1-8H3
InChIKeyDKJVPOBUDPTVEB-UHFFFAOYSA-N
MW975.67 g/mol
LogP18.57
Rot. Bonds54

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

bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate (PubChem CID 154645646) has the molecular formula C62H122N2O5 and a molecular weight of 975.67 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
PubChem CID154645646
Molecular FormulaC62H122N2O5
Molecular Weight975.67 g/mol
Exact Mass974.94
IUPAC Namebis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate
SMILESCCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CC(CCCC)CCCCCC)C(=O)CCCCN(C)C
InChIInChI=1S/C62H122N2O5/c1-9-15-21-32-44-56(41-18-12-4)53-64(60(65)49-39-40-52-63(7)8)59(47-35-28-24-26-30-37-50-61(66)68-54-57(42-19-13-5)45-33-22-16-10-2)48-36-29-25-27-31-38-51-62(67)69-55-58(43-20-14-6)46-34-23-17-11-3/h56-59H,9-55H2,1-8H3
InChIKeyDKJVPOBUDPTVEB-UHFFFAOYSA-N
XLogP18.57
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.67
LogP ≤ 518.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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) 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
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-butyloctyl) 7-[3-(dimethylamino)propyl-[3-(dioctylamino)-3-oxopropyl]amino]tridecanedioate
CID 164724530
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-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate (CID 154645646) is bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate is CCCCCCC(CCCC)COC(=O)CCCCCCCCC(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)N(CC(CCCC)CCCCCC)C(=O)CCCCN(C)C.
What is the InChIKey of bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate?
The InChIKey is DKJVPOBUDPTVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H122N2O5/c1-9-15-21-32-44-56(41-18-12-4)53-64(60(65)49-39-40-52-63(7)8)59(47-35-28-24-26-30-37-50-61(66)68-54-57(42-19-13-5)45-33-22-16-10-2)48-36-29-25-27-31-38-51-62(67)69-55-58(43-20-14-6)46-34-23-17-11-3/h56-59H,9-55H2,1-8H3.
What are the key properties of bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate?
bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate has a molecular weight of 975.67 g/mol, XLogP of 18.57, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[2-butyloctyl-[5-(dimethylamino)pentanoyl]amino]nonadecanedioate is sourced from PubChem (CID 154645646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).