benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

C26H30NO3S2+ — CID 87366020

About benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (PubChem CID 87366020) has the molecular formula C26H30NO3S2+ and a molecular weight of 468.66 g/mol. Its IUPAC name is benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.

Molecular Properties

• Compound Name: benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
• PubChem CID: 87366020
• Molecular Formula: C26H30NO3S2+
• Molecular Weight: 468.66 g/mol
• Exact Mass: 468.17
• IUPAC Name: benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
• SMILES: C[N+](C)(Cc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2
• InChI: InChI=1S/C26H30NO3S2/c1-27(2,17-18-8-4-3-5-9-18)24-19-12-13-20(24)21(16-19)30-25(28)26(29,22-10-6-14-31-22)23-11-7-15-32-23/h3-11,14-15,19-21,24,29H,12-13,16-17H2,1-2H3/q+1/t19?,20-,21-,24?/m1/s1
• InChIKey: JNKTWKTVQHMQOA-YQORSWRPSA-N
• XLogP: 5.03
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?

The IUPAC name of benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (CID 87366020) is benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.

What is the SMILES notation for benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?

The canonical SMILES for benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is C[N+](C)(Cc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.

What is the InChIKey of benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?

The InChIKey is JNKTWKTVQHMQOA-YQORSWRPSA-N. The full InChI is InChI=1S/C26H30NO3S2/c1-27(2,17-18-8-4-3-5-9-18)24-19-12-13-20(24)21(16-19)30-25(28)26(29,22-10-6-14-31-22)23-11-7-15-32-23/h3-11,14-15,19-21,24,29H,12-13,16-17H2,1-2H3/q+1/t19?,20-,21-,24?/m1/s1.

What are the key properties of benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?

benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium has a molecular weight of 468.66 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is sourced from PubChem (CID 87366020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).