N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine

C38H40N10O2 — CID 5242179

About N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine

N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine (PubChem CID 5242179) has the molecular formula C38H40N10O2 and a molecular weight of 668.81 g/mol. Its IUPAC name is N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine.

Molecular Properties

• Compound Name: N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine
• PubChem CID: 5242179
• Molecular Formula: C38H40N10O2
• Molecular Weight: 668.81 g/mol
• Exact Mass: 668.33
• IUPAC Name: N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine
• SMILES: c1ccc2[nH]c(CN(CCOCCOCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
• InChI: InChI=1S/C38H40N10O2/c1-2-10-28-27(9-1)39-35(40-28)23-47(24-36-41-29-11-3-4-12-30(29)42-36)17-19-49-21-22-50-20-18-48(25-37-43-31-13-5-6-14-32(31)44-37)26-38-45-33-15-7-8-16-34(33)46-38/h1-16H,17-26H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)
• InChIKey: WYSVQDUIWSLSLY-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 139.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.81
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine?

The IUPAC name of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine (CID 5242179) is N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine.

What is the SMILES notation for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine?

The canonical SMILES for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine is c1ccc2[nH]c(CN(CCOCCOCCN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.

What is the InChIKey of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine?

The InChIKey is WYSVQDUIWSLSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O2/c1-2-10-28-27(9-1)39-35(40-28)23-47(24-36-41-29-11-3-4-12-30(29)42-36)17-19-49-21-22-50-20-18-48(25-37-43-31-13-5-6-14-32(31)44-37)26-38-45-33-15-7-8-16-34(33)46-38/h1-16H,17-26H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46).

What are the key properties of N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine?

N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine has a molecular weight of 668.81 g/mol, XLogP of 5.93, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(1H-benzimidazol-2-ylmethyl)-2-[2-[2-[bis(1H-benzimidazol-2-ylmethyl)amino]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 5242179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).