N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide

C37H48N3OSi+ — CID 158964523

About N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide

N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide (PubChem CID 158964523) has the molecular formula C37H48N3OSi+ and a molecular weight of 578.90 g/mol. Its IUPAC name is N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide.

Molecular Properties

• Compound Name: N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide
• PubChem CID: 158964523
• Molecular Formula: C37H48N3OSi+
• Molecular Weight: 578.90 g/mol
• Exact Mass: 578.36
• IUPAC Name: N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide
• SMILES: CCCCN(C)C(=O)c1ccccc1C1=C2C=CC(=[N+]3CCCCC3)C=C2[Si](C)(C)c2cc(N3CCCCC3)ccc21
• InChI: InChI=1S/C37H48N3OSi/c1-5-6-21-38(2)37(41)31-16-10-9-15-30(31)36-32-19-17-28(39-22-11-7-12-23-39)26-34(32)42(3,4)35-27-29(18-20-33(35)36)40-24-13-8-14-25-40/h9-10,15-20,26-27H,5-8,11-14,21-25H2,1-4H3/q+1
• InChIKey: ULRLHLDZKPJKEX-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 26.56 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.90
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide?

The IUPAC name of N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide (CID 158964523) is N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide.

What is the SMILES notation for N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide?

The canonical SMILES for N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide is CCCCN(C)C(=O)c1ccccc1C1=C2C=CC(=[N+]3CCCCC3)C=C2[Si](C)(C)c2cc(N3CCCCC3)ccc21.

What is the InChIKey of N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide?

The InChIKey is ULRLHLDZKPJKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N3OSi/c1-5-6-21-38(2)37(41)31-16-10-9-15-30(31)36-32-19-17-28(39-22-11-7-12-23-39)26-34(32)42(3,4)35-27-29(18-20-33(35)36)40-24-13-8-14-25-40/h9-10,15-20,26-27H,5-8,11-14,21-25H2,1-4H3/q+1.

What are the key properties of N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide?

N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide has a molecular weight of 578.90 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide is sourced from PubChem (CID 158964523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).