3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride

C17H29Cl2N3O2S — CID 156777400

IUPAC3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride
SMILESCC[N+](C)(CC)CCCOc1cc2nc(CN)sc2cc1OC.Cl.[Cl-]
InChIInChI=1S/C17H28N3O2S.2ClH/c1-5-20(3,6-2)8-7-9-22-15-10-13-16(11-14(15)21-4)23-17(12-18)19-13;;/h10-11H,5-9,12,18H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyZBPWIXMZDZUYKN-UHFFFAOYSA-M
MW410.41 g/mol
LogP0.44
Rot. Bonds9

About 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride

3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride (PubChem CID 156777400) has the molecular formula C17H29Cl2N3O2S and a molecular weight of 410.41 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride
PubChem CID156777400
Molecular FormulaC17H29Cl2N3O2S
Molecular Weight410.41 g/mol
Exact Mass409.14
IUPAC Name3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride
SMILESCC[N+](C)(CC)CCCOc1cc2nc(CN)sc2cc1OC.Cl.[Cl-]
InChIInChI=1S/C17H28N3O2S.2ClH/c1-5-20(3,6-2)8-7-9-22-15-10-13-16(11-14(15)21-4)23-17(12-18)19-13;;/h10-11H,5-9,12,18H2,1-4H3;2*1H/q+1;;/p-1
InChIKeyZBPWIXMZDZUYKN-UHFFFAOYSA-M
XLogP0.44
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride?
The IUPAC name of 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride (CID 156777400) is 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride.
What is the SMILES notation for 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride?
The canonical SMILES for 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride is CC[N+](C)(CC)CCCOc1cc2nc(CN)sc2cc1OC.Cl.[Cl-].
What is the InChIKey of 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride?
The InChIKey is ZBPWIXMZDZUYKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H28N3O2S.2ClH/c1-5-20(3,6-2)8-7-9-22-15-10-13-16(11-14(15)21-4)23-17(12-18)19-13;;/h10-11H,5-9,12,18H2,1-4H3;2*1H/q+1;;/p-1.
What are the key properties of 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride?
3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride has a molecular weight of 410.41 g/mol, XLogP of 0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-diethyl-methylazanium;chloride;hydrochloride is sourced from PubChem (CID 156777400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).