[10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

C33H44N5O12S2Si+ — CID 102236132

About [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium

[10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (PubChem CID 102236132) has the molecular formula C33H44N5O12S2Si+ and a molecular weight of 794.96 g/mol. Its IUPAC name is [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
• PubChem CID: 102236132
• Molecular Formula: C33H44N5O12S2Si+
• Molecular Weight: 794.96 g/mol
• Exact Mass: 794.22
• IUPAC Name: [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-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=C2c1cc(N=[N+]=[N-])c(OCCOCCOS(=O)(=O)O)cc1OCCOCCOS(=O)(=O)O
• InChI: InChI=1S/C33H43N5O12S2Si/c1-37(2)23-7-9-25-31(19-23)53(5,6)32-20-24(38(3)4)8-10-26(32)33(25)27-21-28(35-36-34)30(48-16-12-46-14-18-50-52(42,43)44)22-29(27)47-15-11-45-13-17-49-51(39,40)41/h7-10,19-22H,11-18H2,1-6H3,(H-,39,40,41,42,43,44)/p+1
• InChIKey: YEGMRMYKQWSGJM-UHFFFAOYSA-O
• XLogP: 3.60
• TPSA: 219.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.96
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The IUPAC name of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium (CID 102236132) is [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium.

What is the SMILES notation for [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The canonical SMILES for [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-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=C2c1cc(N=[N+]=[N-])c(OCCOCCOS(=O)(=O)O)cc1OCCOCCOS(=O)(=O)O.

What is the InChIKey of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

The InChIKey is YEGMRMYKQWSGJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43N5O12S2Si/c1-37(2)23-7-9-25-31(19-23)53(5,6)32-20-24(38(3)4)8-10-26(32)33(25)27-21-28(35-36-34)30(48-16-12-46-14-18-50-52(42,43)44)22-29(27)47-15-11-45-13-17-49-51(39,40)41/h7-10,19-22H,11-18H2,1-6H3,(H-,39,40,41,42,43,44)/p+1.

What are the key properties of [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium?

[10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium has a molecular weight of 794.96 g/mol, XLogP of 3.60, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [10-[5-azido-2,4-bis[2-(2-sulfooxyethoxy)ethoxy]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium is sourced from PubChem (CID 102236132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).