2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid

C32H33F4N2O2Si+ — CID 162450264

About 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid

2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 162450264) has the molecular formula C32H33F4N2O2Si+ and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

• Compound Name: 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
• PubChem CID: 162450264
• Molecular Formula: C32H33F4N2O2Si+
• Molecular Weight: 581.71 g/mol
• Exact Mass: 581.22
• IUPAC Name: 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
• SMILES: C[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)O)c2ccc(N3CCCCC3)cc21
• InChI: InChI=1S/C32H32F4N2O2Si/c1-41(2)23-17-19(37-13-5-3-6-14-37)9-11-21(23)25(26-27(32(39)40)29(34)31(36)30(35)28(26)33)22-12-10-20(18-24(22)41)38-15-7-4-8-16-38/h9-12,17-18H,3-8,13-16H2,1-2H3/p+1
• InChIKey: PYZVLWOUFAPDGV-UHFFFAOYSA-O
• XLogP: 6.34
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid?

The IUPAC name of 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid (CID 162450264) is 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid.

What is the SMILES notation for 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid?

The canonical SMILES for 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid is C[Si]1(C)C2=CC(=[N+]3CCCCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)O)c2ccc(N3CCCCC3)cc21.

What is the InChIKey of 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid?

The InChIKey is PYZVLWOUFAPDGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32F4N2O2Si/c1-41(2)23-17-19(37-13-5-3-6-14-37)9-11-21(23)25(26-27(32(39)40)29(34)31(36)30(35)28(26)33)22-12-10-20(18-24(22)41)38-15-7-4-8-16-38/h9-12,17-18H,3-8,13-16H2,1-2H3/p+1.

What are the key properties of 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid?

2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 581.71 g/mol, XLogP of 6.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 162450264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).