5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid

C28H51NO6S2 — CID 170170134

About 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid

5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid (PubChem CID 170170134) has the molecular formula C28H51NO6S2 and a molecular weight of 561.85 g/mol. Its IUPAC name is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid
• PubChem CID: 170170134
• Molecular Formula: C28H51NO6S2
• Molecular Weight: 561.85 g/mol
• Exact Mass: 561.32
• IUPAC Name: 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid
• SMILES: CCCCCCCCN(CCCCCCCC)C(C)(CCCOCC1COc2cscc2O1)S(=O)(=O)O
• InChI: InChI=1S/C28H51NO6S2/c1-4-6-8-10-12-14-18-29(19-15-13-11-9-7-5-2)28(3,37(30,31)32)17-16-20-33-21-25-22-34-26-23-36-24-27(26)35-25/h23-25H,4-22H2,1-3H3,(H,30,31,32)
• InChIKey: PFDRHDADZHOPSX-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.85
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid?

The IUPAC name of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid (CID 170170134) is 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid.

What is the SMILES notation for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid?

The canonical SMILES for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid is CCCCCCCCN(CCCCCCCC)C(C)(CCCOCC1COc2cscc2O1)S(=O)(=O)O.

What is the InChIKey of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid?

The InChIKey is PFDRHDADZHOPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO6S2/c1-4-6-8-10-12-14-18-29(19-15-13-11-9-7-5-2)28(3,37(30,31)32)17-16-20-33-21-25-22-34-26-23-36-24-27(26)35-25/h23-25H,4-22H2,1-3H3,(H,30,31,32).

What are the key properties of 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid?

5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid has a molecular weight of 561.85 g/mol, XLogP of 7.31, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-3-ylmethoxy)-2-(dioctylamino)pentane-2-sulfonic acid is sourced from PubChem (CID 170170134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).