trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide

C11H16BrN2OS+ — CID 126957521

IUPACtrimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide
SMILESBr.C[N+](C)(C)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C11H15N2OS.BrH/c1-13(2,3)8-12-9-6-4-5-7-10(9)15-11(12)14;/h4-7H,8H2,1-3H3;1H/q+1;
InChIKeyGPKRYIPNEPWBLM-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.30
Rot. Bonds2

About trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide

trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide (PubChem CID 126957521) has the molecular formula C11H16BrN2OS+ and a molecular weight of 304.23 g/mol. Its IUPAC name is trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide.

Molecular Properties

Compound Nametrimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide
PubChem CID126957521
Molecular FormulaC11H16BrN2OS+
Molecular Weight304.23 g/mol
Exact Mass303.02
IUPAC Nametrimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide
SMILESBr.C[N+](C)(C)Cn1c(=O)sc2ccccc21
InChIInChI=1S/C11H15N2OS.BrH/c1-13(2,3)8-12-9-6-4-5-7-10(9)15-11(12)14;/h4-7H,8H2,1-3H3;1H/q+1;
InChIKeyGPKRYIPNEPWBLM-UHFFFAOYSA-N
XLogP2.30
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide?
The IUPAC name of trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide (CID 126957521) is trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide.
What is the SMILES notation for trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide?
The canonical SMILES for trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide is Br.C[N+](C)(C)Cn1c(=O)sc2ccccc21.
What is the InChIKey of trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide?
The InChIKey is GPKRYIPNEPWBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2OS.BrH/c1-13(2,3)8-12-9-6-4-5-7-10(9)15-11(12)14;/h4-7H,8H2,1-3H3;1H/q+1;.
What are the key properties of trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide?
trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide has a molecular weight of 304.23 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2-oxo-1,3-benzothiazol-3-yl)methyl]azanium;hydrobromide is sourced from PubChem (CID 126957521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).