[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide

C28H34BrNO3S2 — CID 77271382

About [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide

[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide (PubChem CID 77271382) has the molecular formula C28H34BrNO3S2 and a molecular weight of 576.62 g/mol. Its IUPAC name is [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide.

Molecular Properties

• Compound Name: [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
• PubChem CID: 77271382
• Molecular Formula: C28H34BrNO3S2
• Molecular Weight: 576.62 g/mol
• Exact Mass: 575.12
• IUPAC Name: [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide
• SMILES: C[N+](C)(CCCc1ccccc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
• InChI: InChI=1S/C28H34NO3S2.BrH/c1-29(2,16-6-11-20-9-4-3-5-10-20)26-21-14-15-22(26)23(19-21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25;/h3-5,7-10,12-13,17-18,21-23,26,31H,6,11,14-16,19H2,1-2H3;1H/q+1;/p-1
• InChIKey: XWMWOGJZAXXIPE-UHFFFAOYSA-M
• XLogP: 2.47
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	2.47
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 [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide?

The IUPAC name of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide (CID 77271382) is [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide.

What is the SMILES notation for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide?

The canonical SMILES for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide is C[N+](C)(CCCc1ccccc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-].

What is the InChIKey of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide?

The InChIKey is XWMWOGJZAXXIPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34NO3S2.BrH/c1-29(2,16-6-11-20-9-4-3-5-10-20)26-21-14-15-22(26)23(19-21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25;/h3-5,7-10,12-13,17-18,21-23,26,31H,6,11,14-16,19H2,1-2H3;1H/q+1;/p-1.

What are the key properties of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide?

[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide has a molecular weight of 576.62 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium bromide is sourced from PubChem (CID 77271382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).