disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride

C28H42N6Na2O7S2 — CID 161325739

IUPACdisodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride
SMILESCC(C)(C)COc1cccc2c1C(N)=NS(=O)(=O)N2.CCCCC(=O)C(C)(C)COc1cccc2c1C(N)=NS(=O)(=O)N2.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H23N3O4S.C12H17N3O3S.2Na.2H/c1-4-5-9-13(20)16(2,3)10-23-12-8-6-7-11-14(12)15(17)19-24(21,22)18-11;1-12(2,3)7-18-9-6-4-5-8-10(9)11(13)15-19(16,17)14-8;;;;/h6-8,18H,4-5,9-10H2,1-3H3,(H2,17,19);4-6,14H,7H2,1-3H3,(H2,13,15);;;;/q;;2*+1;2*-1
InChIKeyYFJQUZKJYGXCBU-UHFFFAOYSA-N
MW684.79 g/mol
LogP-2.05
Rot. Bonds9

About disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride

disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride (PubChem CID 161325739) has the molecular formula C28H42N6Na2O7S2 and a molecular weight of 684.79 g/mol. Its IUPAC name is disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride.

Molecular Properties

Compound Namedisodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride
PubChem CID161325739
Molecular FormulaC28H42N6Na2O7S2
Molecular Weight684.79 g/mol
Exact Mass684.24
IUPAC Namedisodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride
SMILESCC(C)(C)COc1cccc2c1C(N)=NS(=O)(=O)N2.CCCCC(=O)C(C)(C)COc1cccc2c1C(N)=NS(=O)(=O)N2.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H23N3O4S.C12H17N3O3S.2Na.2H/c1-4-5-9-13(20)16(2,3)10-23-12-8-6-7-11-14(12)15(17)19-24(21,22)18-11;1-12(2,3)7-18-9-6-4-5-8-10(9)11(13)15-19(16,17)14-8;;;;/h6-8,18H,4-5,9-10H2,1-3H3,(H2,17,19);4-6,14H,7H2,1-3H3,(H2,13,15);;;;/q;;2*+1;2*-1
InChIKeyYFJQUZKJYGXCBU-UHFFFAOYSA-N
XLogP-2.05
TPSA204.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.79
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride?
The IUPAC name of disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride (CID 161325739) is disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride.
What is the SMILES notation for disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride?
The canonical SMILES for disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride is CC(C)(C)COc1cccc2c1C(N)=NS(=O)(=O)N2.CCCCC(=O)C(C)(C)COc1cccc2c1C(N)=NS(=O)(=O)N2.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride?
The InChIKey is YFJQUZKJYGXCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S.C12H17N3O3S.2Na.2H/c1-4-5-9-13(20)16(2,3)10-23-12-8-6-7-11-14(12)15(17)19-24(21,22)18-11;1-12(2,3)7-18-9-6-4-5-8-10(9)11(13)15-19(16,17)14-8;;;;/h6-8,18H,4-5,9-10H2,1-3H3,(H2,17,19);4-6,14H,7H2,1-3H3,(H2,13,15);;;;/q;;2*+1;2*-1.
What are the key properties of disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride?
disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride has a molecular weight of 684.79 g/mol, XLogP of -2.05, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;1-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2,2-dimethylheptan-3-one;5-(2,2-dimethylpropoxy)-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-4-amine;hydride is sourced from PubChem (CID 161325739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).