sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate

C29H34N3NaO6S — CID 69004232

About sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate

sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate (PubChem CID 69004232) has the molecular formula C29H34N3NaO6S and a molecular weight of 575.66 g/mol. Its IUPAC name is sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate.

Molecular Properties

• Compound Name: sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate
• PubChem CID: 69004232
• Molecular Formula: C29H34N3NaO6S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.21
• IUPAC Name: sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate
• SMILES: CC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)=C([O-])c2ccccc21.[Na+]
• InChI: InChI=1S/C29H35N3O6S.Na/c1-17(2)11-13-29(14-12-18(3)4)21-8-6-5-7-20(21)26(34)25(27(29)35)28-31-22-10-9-19(38-16-24(30)33)15-23(22)39(36,37)32-28;/h5-10,15,17-18,34H,11-14,16H2,1-4H3,(H2,30,33)(H,31,32);/q;+1/p-1
• InChIKey: OLZGVQRUBMBSKP-UHFFFAOYSA-M
• XLogP: 0.53
• TPSA: 150.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate?

The IUPAC name of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate (CID 69004232) is sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate.

What is the SMILES notation for sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate?

The canonical SMILES for sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate is CC(C)CCC1(CCC(C)C)C(=O)C(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3N2)=C([O-])c2ccccc21.[Na+].

What is the InChIKey of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate?

The InChIKey is OLZGVQRUBMBSKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H35N3O6S.Na/c1-17(2)11-13-29(14-12-18(3)4)21-8-6-5-7-20(21)26(34)25(27(29)35)28-31-22-10-9-19(38-16-24(30)33)15-23(22)39(36,37)32-28;/h5-10,15,17-18,34H,11-14,16H2,1-4H3,(H2,30,33)(H,31,32);/q;+1/p-1.

What are the key properties of sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate?

sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate has a molecular weight of 575.66 g/mol, XLogP of 0.53, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 2-[7-(2-amino-2-oxoethoxy)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-4,4-bis(3-methylbutyl)-3-oxonaphthalen-1-olate is sourced from PubChem (CID 69004232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).