[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C30H38N3O4SSi+ — CID 86270299

About [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86270299) has the molecular formula C30H38N3O4SSi+ and a molecular weight of 564.80 g/mol. Its IUPAC name is [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 86270299
• Molecular Formula: C30H38N3O4SSi+
• Molecular Weight: 564.80 g/mol
• Exact Mass: 564.23
• IUPAC Name: [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
• InChI: InChI=1S/C30H37N3O4SSi/c1-20-17-23(38(36,37)31-16-8-9-29(34)35)12-15-24(20)30-25-13-10-21(32(2)3)18-27(25)39(6,7)28-19-22(33(4)5)11-14-26(28)30/h10-15,17-19,31H,8-9,16H2,1-7H3/p+1
• InChIKey: AAEBHIANIANRSA-UHFFFAOYSA-O
• XLogP: 3.68
• TPSA: 89.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.80
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86270299) is [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1C1=C2C=CC(=[N+](C)C)C=C2[Si](C)(C)c2cc(N(C)C)ccc21.

What is the InChIKey of [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is AAEBHIANIANRSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H37N3O4SSi/c1-20-17-23(38(36,37)31-16-8-9-29(34)35)12-15-24(20)30-25-13-10-21(32(2)3)18-27(25)39(6,7)28-19-22(33(4)5)11-14-26(28)30/h10-15,17-19,31H,8-9,16H2,1-7H3/p+1.

What are the key properties of [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 564.80 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86270299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).