3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium

C14H23N3O2S+2 — CID 59563227

IUPAC3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium
SMILESCc1nc2cc(OCCC[NH3+])c(OCCC[NH3+])cc2s1
InChIInChI=1S/C14H21N3O2S/c1-10-17-11-8-12(18-6-2-4-15)13(9-14(11)20-10)19-7-3-5-16/h8-9H,2-7,15-16H2,1H3/p+2
InChIKeyXYWZCGUAGCFVIE-UHFFFAOYSA-P
MW297.42 g/mol
LogP0.63
Rot. Bonds8

About 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium

3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium (PubChem CID 59563227) has the molecular formula C14H23N3O2S+2 and a molecular weight of 297.42 g/mol. Its IUPAC name is 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium.

Molecular Properties

Compound Name3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium
PubChem CID59563227
Molecular FormulaC14H23N3O2S+2
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium
SMILESCc1nc2cc(OCCC[NH3+])c(OCCC[NH3+])cc2s1
InChIInChI=1S/C14H21N3O2S/c1-10-17-11-8-12(18-6-2-4-15)13(9-14(11)20-10)19-7-3-5-16/h8-9H,2-7,15-16H2,1H3/p+2
InChIKeyXYWZCGUAGCFVIE-UHFFFAOYSA-P
XLogP0.63
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium?
The IUPAC name of 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium (CID 59563227) is 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium.
What is the SMILES notation for 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium?
The canonical SMILES for 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium is Cc1nc2cc(OCCC[NH3+])c(OCCC[NH3+])cc2s1.
What is the InChIKey of 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium?
The InChIKey is XYWZCGUAGCFVIE-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H21N3O2S/c1-10-17-11-8-12(18-6-2-4-15)13(9-14(11)20-10)19-7-3-5-16/h8-9H,2-7,15-16H2,1H3/p+2.
What are the key properties of 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium?
3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium has a molecular weight of 297.42 g/mol, XLogP of 0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-azaniumylpropoxy)-2-methyl-1,3-benzothiazol-6-yl]oxy]propylazanium is sourced from PubChem (CID 59563227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).