N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide

C46H58N4O8S2 — CID 144577154

About N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide

N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide (PubChem CID 144577154) has the molecular formula C46H58N4O8S2 and a molecular weight of 859.12 g/mol. Its IUPAC name is N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide
• PubChem CID: 144577154
• Molecular Formula: C46H58N4O8S2
• Molecular Weight: 859.12 g/mol
• Exact Mass: 858.37
• IUPAC Name: N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide
• SMILES: O=C(CCC(=O)NCCOCCOCCNSc1ccc(OC2CCc3ccccc32)cc1)NCCOCCOCCNSc1ccc(OC2CCc3ccccc32)cc1
• InChI: InChI=1S/C46H58N4O8S2/c51-45(47-23-27-53-31-33-55-29-25-49-59-39-15-11-37(12-16-39)57-43-19-9-35-5-1-3-7-41(35)43)21-22-46(52)48-24-28-54-32-34-56-30-26-50-60-40-17-13-38(14-18-40)58-44-20-10-36-6-2-4-8-42(36)44/h1-8,11-18,43-44,49-50H,9-10,19-34H2,(H,47,51)(H,48,52)
• InChIKey: ILKKGHLNCIFVCB-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 137.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	859.12
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide?

The IUPAC name of N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide (CID 144577154) is N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide?

The canonical SMILES for N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide is O=C(CCC(=O)NCCOCCOCCNSc1ccc(OC2CCc3ccccc32)cc1)NCCOCCOCCNSc1ccc(OC2CCc3ccccc32)cc1.

What is the InChIKey of N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide?

The InChIKey is ILKKGHLNCIFVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N4O8S2/c51-45(47-23-27-53-31-33-55-29-25-49-59-39-15-11-37(12-16-39)57-43-19-9-35-5-1-3-7-41(35)43)21-22-46(52)48-24-28-54-32-34-56-30-26-50-60-40-17-13-38(14-18-40)58-44-20-10-36-6-2-4-8-42(36)44/h1-8,11-18,43-44,49-50H,9-10,19-34H2,(H,47,51)(H,48,52).

What are the key properties of N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide?

N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide has a molecular weight of 859.12 g/mol, XLogP of 6.79, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[2-[[4-(2,3-dihydro-1H-inden-1-yloxy)phenyl]sulfanylamino]ethoxy]ethoxy]ethyl]butanediamide is sourced from PubChem (CID 144577154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).