1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione

C55H79N3O10S — CID 164966803

About 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione

1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione (PubChem CID 164966803) has the molecular formula C55H79N3O10S and a molecular weight of 974.31 g/mol. Its IUPAC name is 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione
• PubChem CID: 164966803
• Molecular Formula: C55H79N3O10S
• Molecular Weight: 974.31 g/mol
• Exact Mass: 973.55
• IUPAC Name: 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione
• SMILES: O=C(CCCCOCCOCCOCCCCC(=O)CC(=O)CCCCOCCOCCOCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC[C@@H]1SCC2NC(=O)NC21
• InChI: InChI=1S/C55H79N3O10S/c59-48(25-10-11-29-52-53-51(44-69-52)57-54(62)58-53)26-12-15-31-63-35-39-67-40-36-64-32-16-13-27-49(60)43-50(61)28-14-17-33-65-37-41-68-42-38-66-34-18-30-56-55(45-19-4-1-5-20-45,46-21-6-2-7-22-46)47-23-8-3-9-24-47/h1-9,19-24,51-53,56H,10-18,25-44H2,(H2,57,58,62)/t51?,52-,53?/m0/s1
• InChIKey: FNLFZSTXKDCCMZ-ASGOLOCBSA-N
• XLogP: 8.39
• TPSA: 159.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.31
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione?

The IUPAC name of 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione (CID 164966803) is 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione.

What is the SMILES notation for 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione?

The canonical SMILES for 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione is O=C(CCCCOCCOCCOCCCCC(=O)CC(=O)CCCCOCCOCCOCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)CCCC[C@@H]1SCC2NC(=O)NC21.

What is the InChIKey of 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione?

The InChIKey is FNLFZSTXKDCCMZ-ASGOLOCBSA-N. The full InChI is InChI=1S/C55H79N3O10S/c59-48(25-10-11-29-52-53-51(44-69-52)57-54(62)58-53)26-12-15-31-63-35-39-67-40-36-64-32-16-13-27-49(60)43-50(61)28-14-17-33-65-37-41-68-42-38-66-34-18-30-56-55(45-19-4-1-5-20-45,46-21-6-2-7-22-46)47-23-8-3-9-24-47/h1-9,19-24,51-53,56H,10-18,25-44H2,(H2,57,58,62)/t51?,52-,53?/m0/s1.

What are the key properties of 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione?

1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione has a molecular weight of 974.31 g/mol, XLogP of 8.39, 42 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[5-oxo-9-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]nonoxy]ethoxy]ethoxy]-11-[2-[2-[3-(tritylamino)propoxy]ethoxy]ethoxy]undecane-5,7-dione is sourced from PubChem (CID 164966803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).