6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate

C30H33N3O2Si — CID 86269315

About 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate

6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate (PubChem CID 86269315) has the molecular formula C30H33N3O2Si and a molecular weight of 495.70 g/mol. Its IUPAC name is 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate
• PubChem CID: 86269315
• Molecular Formula: C30H33N3O2Si
• Molecular Weight: 495.70 g/mol
• Exact Mass: 495.23
• IUPAC Name: 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate
• SMILES: Cc1cc(C(=O)[O-])cnc1C1=C2C=CC(=[N+]3CCCC3)C=C2[Si](C)(C)c2cc(N3CCCC3)ccc21
• InChI: InChI=1S/C30H33N3O2Si/c1-20-16-21(30(34)35)19-31-29(20)28-24-10-8-22(32-12-4-5-13-32)17-26(24)36(2,3)27-18-23(9-11-25(27)28)33-14-6-7-15-33/h8-11,16-19H,4-7,12-15H2,1-3H3
• InChIKey: CTRMEWFBPHOXKF-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 59.27 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.70
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate?

The IUPAC name of 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate (CID 86269315) is 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate.

What is the SMILES notation for 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate?

The canonical SMILES for 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate is Cc1cc(C(=O)[O-])cnc1C1=C2C=CC(=[N+]3CCCC3)C=C2[Si](C)(C)c2cc(N3CCCC3)ccc21.

What is the InChIKey of 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate?

The InChIKey is CTRMEWFBPHOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O2Si/c1-20-16-21(30(34)35)19-31-29(20)28-24-10-8-22(32-12-4-5-13-32)17-26(24)36(2,3)27-18-23(9-11-25(27)28)33-14-6-7-15-33/h8-11,16-19H,4-7,12-15H2,1-3H3.

What are the key properties of 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate?

6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate has a molecular weight of 495.70 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate is sourced from PubChem (CID 86269315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).