trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate

C23H23N2Na3O4S — CID 68870357

IUPACtrisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate
SMILESCC(C)CCC1(C)C(=O)C(C2=NS([O-])([O-])c3ccccc3N2)=C([O-])c2ccccc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C23H26N2O4S.3Na/c1-14(2)12-13-23(3)16-9-5-4-8-15(16)20(26)19(21(23)27)22-24-17-10-6-7-11-18(17)30(28,29)25-22;;;/h4-11,14,26,28-29H,12-13H2,1-3H3,(H,24,25);;;/q;3*+1/p-3
InChIKeyJVLPWIAGZSRNLF-UHFFFAOYSA-K
MW492.48 g/mol
LogP-5.09
Rot. Bonds4

About trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate

trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate (PubChem CID 68870357) has the molecular formula C23H23N2Na3O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate.

Molecular Properties

Compound Nametrisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate
PubChem CID68870357
Molecular FormulaC23H23N2Na3O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Nametrisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate
SMILESCC(C)CCC1(C)C(=O)C(C2=NS([O-])([O-])c3ccccc3N2)=C([O-])c2ccccc21.[Na+].[Na+].[Na+]
InChIInChI=1S/C23H26N2O4S.3Na/c1-14(2)12-13-23(3)16-9-5-4-8-15(16)20(26)19(21(23)27)22-24-17-10-6-7-11-18(17)30(28,29)25-22;;;/h4-11,14,26,28-29H,12-13H2,1-3H3,(H,24,25);;;/q;3*+1/p-3
InChIKeyJVLPWIAGZSRNLF-UHFFFAOYSA-K
XLogP-5.09
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 5-5.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate?
The IUPAC name of trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate (CID 68870357) is trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate.
What is the SMILES notation for trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate?
The canonical SMILES for trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate is CC(C)CCC1(C)C(=O)C(C2=NS([O-])([O-])c3ccccc3N2)=C([O-])c2ccccc21.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate?
The InChIKey is JVLPWIAGZSRNLF-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H26N2O4S.3Na/c1-14(2)12-13-23(3)16-9-5-4-8-15(16)20(26)19(21(23)27)22-24-17-10-6-7-11-18(17)30(28,29)25-22;;;/h4-11,14,26,28-29H,12-13H2,1-3H3,(H,24,25);;;/q;3*+1/p-3.
What are the key properties of trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate?
trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate has a molecular weight of 492.48 g/mol, XLogP of -5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-(1,1-dioxido-4H-1λ4,2,4-benzothiadiazin-3-yl)-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-1-olate is sourced from PubChem (CID 68870357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).