1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine

C31H36ClN2O2Si+ — CID 175876329

About 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine

1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine (PubChem CID 175876329) has the molecular formula C31H36ClN2O2Si+ and a molecular weight of 532.18 g/mol. Its IUPAC name is 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine.

Molecular Properties

• Compound Name: 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine
• PubChem CID: 175876329
• Molecular Formula: C31H36ClN2O2Si+
• Molecular Weight: 532.18 g/mol
• Exact Mass: 531.22
• IUPAC Name: 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine
• SMILES: COc1cccc(OC)c1C1=C2C=CC(=[N+]3CCC3)C=C2[Si](C)(CCCCl)c2cc(N3CCC3)ccc21
• InChI: InChI=1S/C31H36ClN2O2Si/c1-35-26-8-4-9-27(36-2)31(26)30-24-12-10-22(33-15-6-16-33)20-28(24)37(3,19-5-14-32)29-21-23(11-13-25(29)30)34-17-7-18-34/h4,8-13,20-21H,5-7,14-19H2,1-3H3/q+1
• InChIKey: IKLWMYHTEUSOKJ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.18
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine?

The IUPAC name of 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine (CID 175876329) is 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine.

What is the SMILES notation for 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine?

The canonical SMILES for 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine is COc1cccc(OC)c1C1=C2C=CC(=[N+]3CCC3)C=C2[Si](C)(CCCCl)c2cc(N3CCC3)ccc21.

What is the InChIKey of 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine?

The InChIKey is IKLWMYHTEUSOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN2O2Si/c1-35-26-8-4-9-27(36-2)31(26)30-24-12-10-22(33-15-6-16-33)20-28(24)37(3,19-5-14-32)29-21-23(11-13-25(29)30)34-17-7-18-34/h4,8-13,20-21H,5-7,14-19H2,1-3H3/q+1.

What are the key properties of 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine?

1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine has a molecular weight of 532.18 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azetidin-1-ium-1-ylidene)-5-(3-chloropropyl)-10-(2,6-dimethoxyphenyl)-5-methylbenzo[b][1]benzosilin-7-yl]azetidine is sourced from PubChem (CID 175876329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).