sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate

C26H31N2NaO6S2 — CID 68874019

About sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate

sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate (PubChem CID 68874019) has the molecular formula C26H31N2NaO6S2 and a molecular weight of 554.67 g/mol. Its IUPAC name is sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate.

Molecular Properties

• Compound Name: sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate
• PubChem CID: 68874019
• Molecular Formula: C26H31N2NaO6S2
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.15
• IUPAC Name: sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate
• SMILES: CCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(COCOC)csc3N2)=C([O-])c2ccccc21.[Na+]
• InChI: InChI=1S/C26H32N2O6S2.Na/c1-4-6-12-26(13-7-5-2)19-11-9-8-10-18(19)21(29)20(23(26)30)24-27-25-22(36(31,32)28-24)17(15-35-25)14-34-16-33-3;/h8-11,15,29H,4-7,12-14,16H2,1-3H3,(H,27,28);/q;+1/p-1
• InChIKey: GWKRKVYRHHUWCI-UHFFFAOYSA-M
• XLogP: 1.36
• TPSA: 117.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate?

The IUPAC name of sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate (CID 68874019) is sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate.

What is the SMILES notation for sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate?

The canonical SMILES for sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate is CCCCC1(CCCC)C(=O)C(C2=NS(=O)(=O)c3c(COCOC)csc3N2)=C([O-])c2ccccc21.[Na+].

What is the InChIKey of sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate?

The InChIKey is GWKRKVYRHHUWCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H32N2O6S2.Na/c1-4-6-12-26(13-7-5-2)19-11-9-8-10-18(19)21(29)20(23(26)30)24-27-25-22(36(31,32)28-24)17(15-35-25)14-34-16-33-3;/h8-11,15,29H,4-7,12-14,16H2,1-3H3,(H,27,28);/q;+1/p-1.

What are the key properties of sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate?

sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate has a molecular weight of 554.67 g/mol, XLogP of 1.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4,4-dibutyl-2-[7-(methoxymethoxymethyl)-1,1-dioxo-4H-thieno[2,3-e][1,2,4]thiadiazin-3-yl]-3-oxonaphthalen-1-olate is sourced from PubChem (CID 68874019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).