2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C34H39N3O8S — CID 135261923

About 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 135261923) has the molecular formula C34H39N3O8S and a molecular weight of 649.77 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 135261923
• Molecular Formula: C34H39N3O8S
• Molecular Weight: 649.77 g/mol
• Exact Mass: 649.25
• IUPAC Name: 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)cc1
• InChI: InChI=1S/C34H39N3O8S/c1-26-3-7-29(8-4-26)46(38,39)45-22-20-43-18-16-41-14-13-40-15-17-42-19-21-44-34-10-6-28(24-36-34)27-5-9-30-31-25-35-12-11-32(31)37(2)33(30)23-27/h3-12,23-25H,13-22H2,1-2H3
• InChIKey: LVVYKTXQBMOQFB-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 120.23 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.77
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 135261923) is 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOc2ccc(-c3ccc4c5cnccc5n(C)c4c3)cn2)cc1.

What is the InChIKey of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is LVVYKTXQBMOQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O8S/c1-26-3-7-29(8-4-26)46(38,39)45-22-20-43-18-16-41-14-13-40-15-17-42-19-21-44-34-10-6-28(24-36-34)27-5-9-30-31-25-35-12-11-32(31)37(2)33(30)23-27/h3-12,23-25H,13-22H2,1-2H3.

What are the key properties of 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 649.77 g/mol, XLogP of 4.95, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 135261923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).