bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate

C61H120N2O6S2 — CID 171658979

About bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate (PubChem CID 171658979) has the molecular formula C61H120N2O6S2 and a molecular weight of 1041.77 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate.

Molecular Properties

• Compound Name: bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate
• PubChem CID: 171658979
• Molecular Formula: C61H120N2O6S2
• Molecular Weight: 1041.77 g/mol
• Exact Mass: 1040.86
• IUPAC Name: bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate
• SMILES: CCCCCCCCSSCCOC(=O)CCN(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC
• InChI: InChI=1S/C61H120N2O6S2/c1-8-13-18-21-30-37-52-70-71-53-51-67-61(66)47-50-63(49-38-48-62(6)7)58(43-33-26-22-24-28-35-45-59(64)68-54-56(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-29-36-46-60(65)69-55-57(40-17-12-5)42-32-20-15-10-3/h56-58H,8-55H2,1-7H3
• InChIKey: SKALNRBESUUGIQ-UHFFFAOYSA-N
• XLogP: 18.17
• TPSA: 85.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.77
LogP ≤ 5	18.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate?

The IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate (CID 171658979) is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate.

What is the SMILES notation for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate?

The canonical SMILES for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate is CCCCCCCCSSCCOC(=O)CCN(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.

What is the InChIKey of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate?

The InChIKey is SKALNRBESUUGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H120N2O6S2/c1-8-13-18-21-30-37-52-70-71-53-51-67-61(66)47-50-63(49-38-48-62(6)7)58(43-33-26-22-24-28-35-45-59(64)68-54-56(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-29-36-46-60(65)69-55-57(40-17-12-5)42-32-20-15-10-3/h56-58H,8-55H2,1-7H3.

What are the key properties of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate?

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate has a molecular weight of 1041.77 g/mol, XLogP of 18.17, 57 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]nonadecanedioate is sourced from PubChem (CID 171658979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).