4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate

C41H48ClF3N2O6Si — CID 177267678

About 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate

4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate (PubChem CID 177267678) has the molecular formula C41H48ClF3N2O6Si and a molecular weight of 785.38 g/mol. Its IUPAC name is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate.

Molecular Properties

• Compound Name: 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
• PubChem CID: 177267678
• Molecular Formula: C41H48ClF3N2O6Si
• Molecular Weight: 785.38 g/mol
• Exact Mass: 784.29
• IUPAC Name: 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
• SMILES: C[Si]1(C)C2=CC(=[N+]3CCCC3)C=CC2=C(c2c(F)c(C(=O)OCCOCCOCCCCCCCl)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCCC3)cc21
• InChI: InChI=1S/C41H48ClF3N2O6Si/c1-54(2)31-25-27(46-16-6-7-17-46)11-13-29(31)33(30-14-12-28(26-32(30)54)47-18-8-9-19-47)34-35(40(48)49)38(44)39(45)36(37(34)43)41(50)53-24-23-52-22-21-51-20-10-4-3-5-15-42/h11-14,25-26H,3-10,15-24H2,1-2H3
• InChIKey: WPQRGQSPOZNLBH-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 91.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.38
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?

The IUPAC name of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate (CID 177267678) is 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate.

What is the SMILES notation for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?

The canonical SMILES for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate is C[Si]1(C)C2=CC(=[N+]3CCCC3)C=CC2=C(c2c(F)c(C(=O)OCCOCCOCCCCCCCl)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCCC3)cc21.

What is the InChIKey of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?

The InChIKey is WPQRGQSPOZNLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClF3N2O6Si/c1-54(2)31-25-27(46-16-6-7-17-46)11-13-29(31)33(30-14-12-28(26-32(30)54)47-18-8-9-19-47)34-35(40(48)49)38(44)39(45)36(37(34)43)41(50)53-24-23-52-22-21-51-20-10-4-3-5-15-42/h11-14,25-26H,3-10,15-24H2,1-2H3.

What are the key properties of 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate?

4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate has a molecular weight of 785.38 g/mol, XLogP of 6.07, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-(6-chlorohexoxy)ethoxy]ethoxycarbonyl]-2-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate is sourced from PubChem (CID 177267678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).