2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide

C33H46BrF2NO6S — CID 69040443

About 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide

2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide (PubChem CID 69040443) has the molecular formula C33H46BrF2NO6S and a molecular weight of 702.70 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide.

Molecular Properties

• Compound Name: 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide
• PubChem CID: 69040443
• Molecular Formula: C33H46BrF2NO6S
• Molecular Weight: 702.70 g/mol
• Exact Mass: 701.22
• IUPAC Name: 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide
• SMILES: CCCCCC[C@@H](CCC)C(=O)OCC(=C(C(=O)OCC[N+](C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.[Br-]
• InChI: InChI=1S/C33H46F2NO6S.BrH/c1-7-9-10-11-13-25(12-8-2)32(37)42-23-28(24-14-17-27(18-15-24)43(6,39)40)31(26-16-19-29(34)30(35)22-26)33(38)41-21-20-36(3,4)5;/h14-19,22,25H,7-13,20-21,23H2,1-6H3;1H/q+1;/p-1/t25-;/m1./s1
• InChIKey: CZMSUSNOEJLOAM-VQIWEWKSSA-M
• XLogP: 3.46
• TPSA: 86.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.70
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide?

The IUPAC name of 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide (CID 69040443) is 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide.

What is the SMILES notation for 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide?

The canonical SMILES for 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide is CCCCCC[C@@H](CCC)C(=O)OCC(=C(C(=O)OCC[N+](C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.[Br-].

What is the InChIKey of 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide?

The InChIKey is CZMSUSNOEJLOAM-VQIWEWKSSA-M. The full InChI is InChI=1S/C33H46F2NO6S.BrH/c1-7-9-10-11-13-25(12-8-2)32(37)42-23-28(24-14-17-27(18-15-24)43(6,39)40)31(26-16-19-29(34)30(35)22-26)33(38)41-21-20-36(3,4)5;/h14-19,22,25H,7-13,20-21,23H2,1-6H3;1H/q+1;/p-1/t25-;/m1./s1.

What are the key properties of 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide?

2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide has a molecular weight of 702.70 g/mol, XLogP of 3.46, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)-4-[(2R)-2-propyloctanoyl]oxybut-2-enoyl]oxyethyl-trimethylazanium bromide is sourced from PubChem (CID 69040443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).