2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole

C26H36N2O5S2 — CID 10481800

IUPAC2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole
SMILESCOCCOCCOCCOCCOCCSc1cccc(CSc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C26H36N2O5S2/c1-21-22(20-35-26-27-23-7-3-4-8-24(23)28-26)6-5-9-25(21)34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-2/h3-9H,10-20H2,1-2H3,(H,27,28)
InChIKeyWSUYJQMDOVNKDF-UHFFFAOYSA-N
MW520.72 g/mol
LogP4.97
Rot. Bonds19

About 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole

2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole (PubChem CID 10481800) has the molecular formula C26H36N2O5S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole
PubChem CID10481800
Molecular FormulaC26H36N2O5S2
Molecular Weight520.72 g/mol
Exact Mass520.21
IUPAC Name2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole
SMILESCOCCOCCOCCOCCOCCSc1cccc(CSc2nc3ccccc3[nH]2)c1C
InChIInChI=1S/C26H36N2O5S2/c1-21-22(20-35-26-27-23-7-3-4-8-24(23)28-26)6-5-9-25(21)34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-2/h3-9H,10-20H2,1-2H3,(H,27,28)
InChIKeyWSUYJQMDOVNKDF-UHFFFAOYSA-N
XLogP4.97
TPSA74.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole (CID 10481800) is 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole is COCCOCCOCCOCCOCCSc1cccc(CSc2nc3ccccc3[nH]2)c1C.
What is the InChIKey of 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole?
The InChIKey is WSUYJQMDOVNKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O5S2/c1-21-22(20-35-26-27-23-7-3-4-8-24(23)28-26)6-5-9-25(21)34-19-18-33-17-16-32-15-14-31-13-12-30-11-10-29-2/h3-9H,10-20H2,1-2H3,(H,27,28).
What are the key properties of 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole?
2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole has a molecular weight of 520.72 g/mol, XLogP of 4.97, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylsulfanyl]-2-methylphenyl]methylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 10481800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).