7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium

C13H21ClN3O3S+ — CID 66625981

IUPAC7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium
SMILESCC1=NS(=O)(=O)c2cc(Cl)ccc2N1.C[N+](C)(C)CCO
InChIInChI=1S/C8H7ClN2O2S.C5H14NO/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5;1-6(2,3)4-5-7/h2-4H,1H3,(H,10,11);7H,4-5H2,1-3H3/q;+1
InChIKeyHDPYPMDYNYTKHI-UHFFFAOYSA-N
MW334.85 g/mol
LogP1.56
Rot. Bonds2

About 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium

7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium (PubChem CID 66625981) has the molecular formula C13H21ClN3O3S+ and a molecular weight of 334.85 g/mol. Its IUPAC name is 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium
PubChem CID66625981
Molecular FormulaC13H21ClN3O3S+
Molecular Weight334.85 g/mol
Exact Mass334.10
IUPAC Name7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium
SMILESCC1=NS(=O)(=O)c2cc(Cl)ccc2N1.C[N+](C)(C)CCO
InChIInChI=1S/C8H7ClN2O2S.C5H14NO/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5;1-6(2,3)4-5-7/h2-4H,1H3,(H,10,11);7H,4-5H2,1-3H3/q;+1
InChIKeyHDPYPMDYNYTKHI-UHFFFAOYSA-N
XLogP1.56
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium (CID 66625981) is 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium is CC1=NS(=O)(=O)c2cc(Cl)ccc2N1.C[N+](C)(C)CCO.
What is the InChIKey of 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is HDPYPMDYNYTKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O2S.C5H14NO/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5;1-6(2,3)4-5-7/h2-4H,1H3,(H,10,11);7H,4-5H2,1-3H3/q;+1.
What are the key properties of 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium?
7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 334.85 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 66625981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).