[10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C32H41N4O12S2Si+ — CID 157138153

About [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 157138153) has the molecular formula C32H41N4O12S2Si+ and a molecular weight of 765.92 g/mol. Its IUPAC name is [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 157138153
• Molecular Formula: C32H41N4O12S2Si+
• Molecular Weight: 765.92 g/mol
• Exact Mass: 765.19
• IUPAC Name: [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: Cc1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(N=[N+]=[N-])c(OCCOCCOS(=O)(=O)O)cc1OCCOCCOS(=O)(=O)O
• InChI: InChI=1S/C32H40N4O12S2Si/c1-22-6-8-24-30(18-22)51(4,5)31-19-23(36(2)3)7-9-25(31)32(24)26-20-27(34-35-33)29(46-15-11-44-13-17-48-50(40,41)42)21-28(26)45-14-10-43-12-16-47-49(37,38)39/h6-9,18-21H,10-17H2,1-5H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: AJWHFHVUCFNAIM-UHFFFAOYSA-O
• XLogP: 3.85
• TPSA: 215.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.92
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 157138153) is [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is Cc1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1cc(N=[N+]=[N-])c(OCCOCCOS(=O)(=O)O)cc1OCCOCCOS(=O)(=O)O.

What is the InChIKey of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is AJWHFHVUCFNAIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N4O12S2Si/c1-22-6-8-24-30(18-22)51(4,5)31-19-23(36(2)3)7-9-25(31)32(24)26-20-27(34-35-33)29(46-15-11-44-13-17-48-50(40,41)42)21-28(26)45-14-10-43-12-16-47-49(37,38)39/h6-9,18-21H,10-17H2,1-5H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 765.92 g/mol, XLogP of 3.85, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-5,5,7-trimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 157138153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).