[7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C33H38N3O11S3Si+ — CID 159202314

About [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 159202314) has the molecular formula C33H38N3O11S3Si+ and a molecular weight of 776.96 g/mol. Its IUPAC name is [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 159202314
• Molecular Formula: C33H38N3O11S3Si+
• Molecular Weight: 776.96 g/mol
• Exact Mass: 776.14
• IUPAC Name: [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(c1)[Si](C)(CCS(=O)CCC(=O)ON1C(=O)CCC1=O)C1=CC(=[N+](C)C)C=CC1=C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
• InChI: InChI=1S/C33H37N3O11S3Si/c1-34(2)21-6-9-25-28(18-21)51(5,17-16-48(40)15-14-32(39)47-36-30(37)12-13-31(36)38)29-19-22(35(3)4)7-10-26(29)33(25)24-11-8-23(49(41,42)43)20-27(24)50(44,45)46/h6-11,18-20H,12-17H2,1-5H3,(H-,41,42,43,44,45,46)/p+1
• InChIKey: YFHIIPDWHWUVEF-UHFFFAOYSA-O
• XLogP: 1.84
• TPSA: 195.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.96
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 159202314) is [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(CCS(=O)CCC(=O)ON1C(=O)CCC1=O)C1=CC(=[N+](C)C)C=CC1=C2c1ccc(S(=O)(=O)O)cc1S(=O)(=O)O.

What is the InChIKey of [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is YFHIIPDWHWUVEF-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H37N3O11S3Si/c1-34(2)21-6-9-25-28(18-21)51(5,17-16-48(40)15-14-32(39)47-36-30(37)12-13-31(36)38)29-19-22(35(3)4)7-10-26(29)33(25)24-11-8-23(49(41,42)43)20-27(24)50(44,45)46/h6-11,18-20H,12-17H2,1-5H3,(H-,41,42,43,44,45,46)/p+1.

What are the key properties of [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 776.96 g/mol, XLogP of 1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfinylethyl]-10-(2,4-disulfophenyl)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 159202314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).