3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate

C39H54ClN3O6SSi — CID 169053353

About 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate

3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate (PubChem CID 169053353) has the molecular formula C39H54ClN3O6SSi and a molecular weight of 756.48 g/mol. Its IUPAC name is 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate
• PubChem CID: 169053353
• Molecular Formula: C39H54ClN3O6SSi
• Molecular Weight: 756.48 g/mol
• Exact Mass: 755.32
• IUPAC Name: 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate
• SMILES: Cc1cc(C(=O)NCCOCCOCCCCCCCl)ccc1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)CCCS(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C39H54ClN3O6SSi/c1-29-26-30(39(44)41-19-22-49-24-23-48-21-10-8-7-9-18-40)12-15-33(29)38-34-16-13-31(42(2)3)27-36(34)51(5,6)37-28-32(14-17-35(37)38)43(4)20-11-25-50(45,46)47/h12-17,26-28H,7-11,18-25H2,1-6H3,(H-,41,44,45,46,47)
• InChIKey: LOFSEVKMHIADKQ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 111.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.48
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate?

The IUPAC name of 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate (CID 169053353) is 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate.

What is the SMILES notation for 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate?

The canonical SMILES for 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate is Cc1cc(C(=O)NCCOCCOCCCCCCCl)ccc1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)CCCS(=O)(=O)[O-])ccc21.

What is the InChIKey of 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate?

The InChIKey is LOFSEVKMHIADKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54ClN3O6SSi/c1-29-26-30(39(44)41-19-22-49-24-23-48-21-10-8-7-9-18-40)12-15-33(29)38-34-16-13-31(42(2)3)27-36(34)51(5,6)37-28-32(14-17-35(37)38)43(4)20-11-25-50(45,46)47/h12-17,26-28H,7-11,18-25H2,1-6H3,(H-,41,44,45,46,47).

What are the key properties of 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate?

3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate has a molecular weight of 756.48 g/mol, XLogP of 5.41, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[10-[4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-methylphenyl]-3-dimethylazaniumylidene-5,5-dimethylbenzo[b][1]benzosilin-7-yl]-methylamino]propane-1-sulfonate is sourced from PubChem (CID 169053353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).