(1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H25N2OS+ — CID 7672692

About (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7672692) has the molecular formula C26H25N2OS+ and a molecular weight of 413.57 g/mol. Its IUPAC name is (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7672692
• Molecular Formula: C26H25N2OS+
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.17
• IUPAC Name: (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=c1c(-c2cc3ccccc3s2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2)C1
• InChI: InChI=1S/C26H24N2OS/c29-26-22(25-13-20-8-4-5-9-24(20)30-25)10-11-23-21-12-19(16-28(23)26)15-27(17-21)14-18-6-2-1-3-7-18/h1-11,13,19,21H,12,14-17H2/p+1/t19-,21+/m0/s1
• InChIKey: JTSGXIFKJJZMBW-PZJWPPBQSA-O
• XLogP: 3.93
• TPSA: 26.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7672692) is (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cc3ccccc3s2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2)C1.

What is the InChIKey of (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is JTSGXIFKJJZMBW-PZJWPPBQSA-O. The full InChI is InChI=1S/C26H24N2OS/c29-26-22(25-13-20-8-4-5-9-24(20)30-25)10-11-23-21-12-19(16-28(23)26)15-27(17-21)14-18-6-2-1-3-7-18/h1-11,13,19,21H,12,14-17H2/p+1/t19-,21+/m0/s1.

What are the key properties of (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 413.57 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7672692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).