3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid

C29H44N2O6S2 — CID 21333731

About 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid

3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid (PubChem CID 21333731) has the molecular formula C29H44N2O6S2 and a molecular weight of 580.81 g/mol. Its IUPAC name is 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid
• PubChem CID: 21333731
• Molecular Formula: C29H44N2O6S2
• Molecular Weight: 580.81 g/mol
• Exact Mass: 580.26
• IUPAC Name: 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid
• SMILES: CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NCCCS(=O)(=O)O)c2)C1O
• InChI: InChI=1S/C29H44N2O6S2/c1-5-7-15-29(16-8-6-2)21-38(33,34)26-14-13-24(31(3)4)20-25(26)27(28(29)32)22-11-9-12-23(19-22)30-17-10-18-39(35,36)37/h9,11-14,19-20,27-28,30,32H,5-8,10,15-18,21H2,1-4H3,(H,35,36,37)
• InChIKey: WYYWYNVBAMYQDB-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.81
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
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 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid?

The IUPAC name of 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid (CID 21333731) is 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid is CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2C(c2cccc(NCCCS(=O)(=O)O)c2)C1O.

What is the InChIKey of 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid?

The InChIKey is WYYWYNVBAMYQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O6S2/c1-5-7-15-29(16-8-6-2)21-38(33,34)26-14-13-24(31(3)4)20-25(26)27(28(29)32)22-11-9-12-23(19-22)30-17-10-18-39(35,36)37/h9,11-14,19-20,27-28,30,32H,5-8,10,15-18,21H2,1-4H3,(H,35,36,37).

What are the key properties of 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid?

3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid has a molecular weight of 580.81 g/mol, XLogP of 5.09, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3,3-dibutyl-7-(dimethylamino)-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]anilino]propane-1-sulfonic acid is sourced from PubChem (CID 21333731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).