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

C60H117FN2O5 — CID 168943868

IUPACbis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)C(F)CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C60H117FN2O5/c1-8-13-18-21-22-27-32-39-51-63(60(66)57(61)47-40-50-62(6)7)56(45-35-28-23-25-30-37-48-58(64)67-52-54(41-16-11-4)43-33-19-14-9-2)46-36-29-24-26-31-38-49-59(65)68-53-55(42-17-12-5)44-34-20-15-10-3/h54-57H,8-53H2,1-7H3
InChIKeyRXPZSZOXLBOGHP-UHFFFAOYSA-N
MW965.60 g/mol
LogP17.89
Rot. Bonds53

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

bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate (PubChem CID 168943868) has the molecular formula C60H117FN2O5 and a molecular weight of 965.60 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate
PubChem CID168943868
Molecular FormulaC60H117FN2O5
Molecular Weight965.60 g/mol
Exact Mass964.89
IUPAC Namebis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate
SMILESCCCCCCCCCCN(C(=O)C(F)CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
InChIInChI=1S/C60H117FN2O5/c1-8-13-18-21-22-27-32-39-51-63(60(66)57(61)47-40-50-62(6)7)56(45-35-28-23-25-30-37-48-58(64)67-52-54(41-16-11-4)43-33-19-14-9-2)46-36-29-24-26-31-38-49-59(65)68-53-55(42-17-12-5)44-34-20-15-10-3/h54-57H,8-53H2,1-7H3
InChIKeyRXPZSZOXLBOGHP-UHFFFAOYSA-N
XLogP17.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.60
LogP ≤ 517.89
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-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]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

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate?
The IUPAC name of bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate (CID 168943868) is bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate.
What is the SMILES notation for bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate?
The canonical SMILES for bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate is CCCCCCCCCCN(C(=O)C(F)CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate?
The InChIKey is RXPZSZOXLBOGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H117FN2O5/c1-8-13-18-21-22-27-32-39-51-63(60(66)57(61)47-40-50-62(6)7)56(45-35-28-23-25-30-37-48-58(64)67-52-54(41-16-11-4)43-33-19-14-9-2)46-36-29-24-26-31-38-49-59(65)68-53-55(42-17-12-5)44-34-20-15-10-3/h54-57H,8-53H2,1-7H3.
What are the key properties of bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate?
bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate has a molecular weight of 965.60 g/mol, XLogP of 17.89, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[decyl-[5-(dimethylamino)-2-fluoropentanoyl]amino]nonadecanedioate is sourced from PubChem (CID 168943868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).