(12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C34H64N4O8S2 — CID 102071996

About (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 102071996) has the molecular formula C34H64N4O8S2 and a molecular weight of 721.04 g/mol. Its IUPAC name is (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 102071996
• Molecular Formula: C34H64N4O8S2
• Molecular Weight: 721.04 g/mol
• Exact Mass: 720.42
• IUPAC Name: (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: O=C(CCCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)ONCCCCCCCCCCCCS
• InChI: InChI=1S/C34H64N4O8S2/c39-31(15-11-9-10-14-30-33-29(28-48-30)37-34(41)38-33)35-18-20-43-22-24-45-26-25-44-23-21-42-19-16-32(40)46-36-17-12-7-5-3-1-2-4-6-8-13-27-47/h29-30,33,36,47H,1-28H2,(H,35,39)(H2,37,38,41)
• InChIKey: WEJPDYMDVPHFJO-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 145.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.04
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 102071996) is (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is O=C(CCCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)ONCCCCCCCCCCCCS.

What is the InChIKey of (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is WEJPDYMDVPHFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H64N4O8S2/c39-31(15-11-9-10-14-30-33-29(28-48-30)37-34(41)38-33)35-18-20-43-22-24-45-26-25-44-23-21-42-19-16-32(40)46-36-17-12-7-5-3-1-2-4-6-8-13-27-47/h29-30,33,36,47H,1-28H2,(H,35,39)(H2,37,38,41).

What are the key properties of (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 721.04 g/mol, XLogP of 4.55, 34 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12-sulfanyldodecylamino) 3-[2-[2-[2-[2-[6-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 102071996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).