1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride

C11H17ClN4S — CID 22730

IUPAC1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride
SMILES[Cl-].c1csc(C[N+]23CN4CN(CN(C4)C2)C3)c1
InChIInChI=1S/C11H17N4S.ClH/c1-2-11(16-3-1)4-15-8-12-5-13(9-15)7-14(6-12)10-15;/h1-3H,4-10H2;1H/q+1;/p-1
InChIKeyJTQYWCBXUPIISX-UHFFFAOYSA-M
MW272.80 g/mol
LogP-2.24
Rot. Bonds2

About 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride

1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride (PubChem CID 22730) has the molecular formula C11H17ClN4S and a molecular weight of 272.80 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride
PubChem CID22730
Molecular FormulaC11H17ClN4S
Molecular Weight272.80 g/mol
Exact Mass272.09
IUPAC Name1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride
SMILES[Cl-].c1csc(C[N+]23CN4CN(CN(C4)C2)C3)c1
InChIInChI=1S/C11H17N4S.ClH/c1-2-11(16-3-1)4-15-8-12-5-13(9-15)7-14(6-12)10-15;/h1-3H,4-10H2;1H/q+1;/p-1
InChIKeyJTQYWCBXUPIISX-UHFFFAOYSA-M
XLogP-2.24
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.80
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride 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 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?
The IUPAC name of 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride (CID 22730) is 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride is [Cl-].c1csc(C[N+]23CN4CN(CN(C4)C2)C3)c1.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?
The InChIKey is JTQYWCBXUPIISX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H17N4S.ClH/c1-2-11(16-3-1)4-15-8-12-5-13(9-15)7-14(6-12)10-15;/h1-3H,4-10H2;1H/q+1;/p-1.
What are the key properties of 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride?
1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride has a molecular weight of 272.80 g/mol, XLogP of -2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane chloride is sourced from PubChem (CID 22730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).