trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate

C27H30N3Na3O6S — CID 68870633

About trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate

trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate (PubChem CID 68870633) has the molecular formula C27H30N3Na3O6S and a molecular weight of 593.59 g/mol. Its IUPAC name is trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate.

Molecular Properties

• Compound Name: trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate
• PubChem CID: 68870633
• Molecular Formula: C27H30N3Na3O6S
• Molecular Weight: 593.59 g/mol
• Exact Mass: 593.15
• IUPAC Name: trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate
• SMILES: CCCCC1(CCCC)C(=O)C(C2=NS([O-])([O-])c3cc(OCC(N)=O)ccc3N2)=C([O-])c2ccccc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C27H33N3O6S.3Na/c1-3-5-13-27(14-6-4-2)19-10-8-7-9-18(19)24(32)23(25(27)33)26-29-20-12-11-17(36-16-22(28)31)15-21(20)37(34,35)30-26;;;/h7-12,15,32,34-35H,3-6,13-14,16H2,1-2H3,(H2,28,31)(H,29,30);;;/q;3*+1/p-3
• InChIKey: UDCHNDXYJWIDFJ-UHFFFAOYSA-K
• XLogP: -5.30
• TPSA: 162.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.59
LogP ≤ 5	-5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate?

The IUPAC name of trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate (CID 68870633) is trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate.

What is the SMILES notation for trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate?

The canonical SMILES for trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate is CCCCC1(CCCC)C(=O)C(C2=NS([O-])([O-])c3cc(OCC(N)=O)ccc3N2)=C([O-])c2ccccc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate?

The InChIKey is UDCHNDXYJWIDFJ-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H33N3O6S.3Na/c1-3-5-13-27(14-6-4-2)19-10-8-7-9-18(19)24(32)23(25(27)33)26-29-20-12-11-17(36-16-22(28)31)15-21(20)37(34,35)30-26;;;/h7-12,15,32,34-35H,3-6,13-14,16H2,1-2H3,(H2,28,31)(H,29,30);;;/q;3*+1/p-3.

What are the key properties of trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate?

trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate has a molecular weight of 593.59 g/mol, XLogP of -5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-[7-(2-amino-2-oxoethoxy)-1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl]-4,4-dibutyl-3-oxonaphthalen-1-olate is sourced from PubChem (CID 68870633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).