[10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C32H36N3O6SSi+ — CID 86269522

About [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 86269522) has the molecular formula C32H36N3O6SSi+ and a molecular weight of 618.81 g/mol. Its IUPAC name is [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 86269522
• Molecular Formula: C32H36N3O6SSi+
• Molecular Weight: 618.81 g/mol
• Exact Mass: 618.21
• IUPAC Name: [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1c(CCCC(=O)ON2C(=O)CCC2=O)csc1C(=O)O
• InChI: InChI=1S/C32H35N3O6SSi/c1-33(2)20-10-12-22-24(16-20)43(5,6)25-17-21(34(3)4)11-13-23(25)30(22)29-19(18-42-31(29)32(39)40)8-7-9-28(38)41-35-26(36)14-15-27(35)37/h10-13,16-18H,7-9,14-15H2,1-6H3/p+1
• InChIKey: WSQINVUZFVHRJX-UHFFFAOYSA-O
• XLogP: 3.92
• TPSA: 107.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.81
LogP ≤ 5	3.92
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 86269522) is [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(C)C1=CC(=[N+](C)C)C=CC1=C2c1c(CCCC(=O)ON2C(=O)CCC2=O)csc1C(=O)O.

What is the InChIKey of [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is WSQINVUZFVHRJX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H35N3O6SSi/c1-33(2)20-10-12-22-24(16-20)43(5,6)25-17-21(34(3)4)11-13-23(25)30(22)29-19(18-42-31(29)32(39)40)8-7-9-28(38)41-35-26(36)14-15-27(35)37/h10-13,16-18H,7-9,14-15H2,1-6H3/p+1.

What are the key properties of [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 618.81 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[2-carboxy-4-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]thiophen-3-yl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 86269522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).