[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C25H25Br2NO4S2 — CID 25097640

About [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 25097640) has the molecular formula C25H25Br2NO4S2 and a molecular weight of 627.42 g/mol. Its IUPAC name is [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

• Compound Name: [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
• PubChem CID: 25097640
• Molecular Formula: C25H25Br2NO4S2
• Molecular Weight: 627.42 g/mol
• Exact Mass: 624.96
• IUPAC Name: [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
• SMILES: C[N+]1(Cc2ccc(Br)cc2)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12.[Br-]
• InChI: InChI=1S/C25H25BrNO4S2.BrH/c1-27(14-15-6-8-16(26)9-7-15)18-12-17(13-19(27)23-22(18)31-23)30-24(28)25(29,20-4-2-10-32-20)21-5-3-11-33-21;/h2-11,17-19,22-23,29H,12-14H2,1H3;1H/q+1;/p-1
• InChIKey: YAAUIRDHJHZILH-UHFFFAOYSA-M
• XLogP: 1.68
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.42
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

The IUPAC name of [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 25097640) is [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

What is the SMILES notation for [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

The canonical SMILES for [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is C[N+]1(Cc2ccc(Br)cc2)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12.[Br-].

What is the InChIKey of [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

The InChIKey is YAAUIRDHJHZILH-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25BrNO4S2.BrH/c1-27(14-15-6-8-16(26)9-7-15)18-12-17(13-19(27)23-22(18)31-23)30-24(28)25(29,20-4-2-10-32-20)21-5-3-11-33-21;/h2-11,17-19,22-23,29H,12-14H2,1H3;1H/q+1;/p-1.

What are the key properties of [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?

[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 627.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 25097640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).