2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate

C34H37N3O6SSi — CID 176584925

About 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate

2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate (PubChem CID 176584925) has the molecular formula C34H37N3O6SSi and a molecular weight of 643.84 g/mol. Its IUPAC name is 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate.

Molecular Properties

• Compound Name: 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate
• PubChem CID: 176584925
• Molecular Formula: C34H37N3O6SSi
• Molecular Weight: 643.84 g/mol
• Exact Mass: 643.22
• IUPAC Name: 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate
• SMILES: CN(C)c1ccc2c(c1)[Si@](C)(CCCSCC(=O)ON1C(=O)CCC1=O)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)[O-]
• InChI: InChI=1S/C34H37N3O6SSi/c1-35(2)22-11-13-26-28(19-22)45(5,18-8-17-44-21-32(40)43-37-30(38)15-16-31(37)39)29-20-23(36(3)4)12-14-27(29)33(26)24-9-6-7-10-25(24)34(41)42/h6-7,9-14,19-20H,8,15-18,21H2,1-5H3
• InChIKey: HIVUYNSFUWJALQ-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 110.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.84
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate?

The IUPAC name of 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate (CID 176584925) is 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate.

What is the SMILES notation for 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate?

The canonical SMILES for 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate is CN(C)c1ccc2c(c1)[Si@](C)(CCCSCC(=O)ON1C(=O)CCC1=O)C1=CC(=[N+](C)C)C=CC1=C2c1ccccc1C(=O)[O-].

What is the InChIKey of 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate?

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

What are the key properties of 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate?

2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate has a molecular weight of 643.84 g/mol, XLogP of 2.70, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-7-(dimethylamino)-3-dimethylazaniumylidene-5-[3-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]sulfanylpropyl]-5-methylbenzo[b][1]benzosilin-10-yl]benzoate is sourced from PubChem (CID 176584925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).