2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium

C50H53N3O2P2S+2 — CID 88902611

About 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium

2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium (PubChem CID 88902611) has the molecular formula C50H53N3O2P2S+2 and a molecular weight of 822.01 g/mol. Its IUPAC name is 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium
• PubChem CID: 88902611
• Molecular Formula: C50H53N3O2P2S+2
• Molecular Weight: 822.01 g/mol
• Exact Mass: 821.33
• IUPAC Name: 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium
• SMILES: O=C1NC2CSC(CCCCC(=O)N(CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2N1
• InChI: InChI=1S/C50H52N3O2P2S/c54-48(34-20-19-33-47-49-46(39-58-47)51-50(55)52-49)53(35-37-56(40-21-7-1-8-22-40,41-23-9-2-10-24-41)42-25-11-3-12-26-42)36-38-57(43-27-13-4-14-28-43,44-29-15-5-16-30-44)45-31-17-6-18-32-45/h1-18,21-32,46-47,49H,19-20,33-39H2,(H-,51,52,55)/q+1/p+1
• InChIKey: YANJAWZHLZYBTR-UHFFFAOYSA-O
• XLogP: 7.53
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.01
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium?

The IUPAC name of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium (CID 88902611) is 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium.

What is the SMILES notation for 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium?

The canonical SMILES for 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium is O=C1NC2CSC(CCCCC(=O)N(CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)CC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C2N1.

What is the InChIKey of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium?

The InChIKey is YANJAWZHLZYBTR-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H52N3O2P2S/c54-48(34-20-19-33-47-49-46(39-58-47)51-50(55)52-49)53(35-37-56(40-21-7-1-8-22-40,41-23-9-2-10-24-41)42-25-11-3-12-26-42)36-38-57(43-27-13-4-14-28-43,44-29-15-5-16-30-44)45-31-17-6-18-32-45/h1-18,21-32,46-47,49H,19-20,33-39H2,(H-,51,52,55)/q+1/p+1.

What are the key properties of 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium?

2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium has a molecular weight of 822.01 g/mol, XLogP of 7.53, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl-(2-triphenylphosphaniumylethyl)amino]ethyl-triphenylphosphanium is sourced from PubChem (CID 88902611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).