1-(1-benzothiophen-3-ylmethyl)-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium chloride

• ChemBase ID: 85496
• Molecular Formular: C15H19ClN4S
• Molecular Mass: 322.85616
• Monoisotopic Mass: 322.10189531
• SMILES: [N+]12(CN3CN(C1)CN(C2)C3)Cc1csc2c1cccc2.[Cl-]
• Canonical SMILES: c1ccc2c(c1)c(cs2)C[N+]12CN3CN(C2)CN(C1)C3.[Cl-]
• InChI: InChI=1S/C15H19N4S.ClH/c1-2-4-15-14(3-1)13(6-20-15)5-19-10-16-7-17(11-19)9-18(8-16)12-19;/h1-4,6H,5,7-12H2;1H/q+1;/p-1
• InChIKey: JSOJOXBFQMKKKI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-3-ylmethyl)-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium chloride
• IUPAC Traditional name: 1-(1-benzothiophen-3-ylmethyl)-1,3,5,7-tetraazatricyclo[3.3.1.1^{3,7}]decan-1-ium chloride
• Synonyms: 1-(benzo[b]thiophen-3-ylmethyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.1~3,7~]decane chloride

Database IDs

• MDL Number: MFCD00832656
• PubChem SID: 162072612
• PubChem CID: 2795404

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1697049
• LogD (pH = 7.4): -1.1697048
• Log P: -1.1697048
• Molar Refractivity: 90.8617 cm^3
• Polarizability: 33.25175 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true