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

C34H38N3O6SSi+ — CID 153402255

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

[10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 153402255) has the molecular formula C34H38N3O6SSi+ and a molecular weight of 644.85 g/mol. Its IUPAC name is [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 153402255
• Molecular Formula: C34H38N3O6SSi+
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.22
• IUPAC Name: [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc2c(c1)[Si](C)(CCSCCC(=O)ON1C(=O)CCC1=O)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)O
• InChI: InChI=1S/C34H37N3O6SSi/c1-35(2)22-10-12-26-28(20-22)45(5,19-18-44-17-16-32(40)43-37-30(38)14-15-31(37)39)29-21-23(36(3)4)11-13-27(29)33(26)24-8-6-7-9-25(24)34(41)42/h6-13,20-21H,14-19H2,1-5H3/p+1
• InChIKey: WEPMGHXYSQOMDC-UHFFFAOYSA-O
• XLogP: 4.03
• TPSA: 107.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	4.03
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 153402255) is [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

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

The canonical SMILES for [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)[Si](C)(CCSCCC(=O)ON1C(=O)CCC1=O)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)O.

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

The InChIKey is WEPMGHXYSQOMDC-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H37N3O6SSi/c1-35(2)22-10-12-26-28(20-22)45(5,19-18-44-17-16-32(40)43-37-30(38)14-15-31(37)39)29-21-23(36(3)4)11-13-27(29)33(26)24-8-6-7-9-25(24)34(41)42/h6-13,20-21H,14-19H2,1-5H3/p+1.

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

[10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 644.85 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(2-carboxyphenyl)-7-(dimethylamino)-5-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylethyl]-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 153402255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).