1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium

C38H32N4+2 — CID 102508480

About 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium

1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium (PubChem CID 102508480) has the molecular formula C38H32N4+2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium
• PubChem CID: 102508480
• Molecular Formula: C38H32N4+2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.26
• IUPAC Name: 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium
• SMILES: CC[n+]1cn(-c2ccc3ccccc3c2-c2c(-n3c[n+](CC)c4ccccc43)ccc3ccccc23)c2ccccc21
• InChI: InChI=1S/C38H32N4/c1-3-39-25-41(33-19-11-9-17-31(33)39)35-23-21-27-13-5-7-15-29(27)37(35)38-30-16-8-6-14-28(30)22-24-36(38)42-26-40(4-2)32-18-10-12-20-34(32)42/h5-26H,3-4H2,1-2H3/q+2
• InChIKey: WXPUSWMDSIAKAS-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium?

The IUPAC name of 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium (CID 102508480) is 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium.

What is the SMILES notation for 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium?

The canonical SMILES for 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium is CC[n+]1cn(-c2ccc3ccccc3c2-c2c(-n3c[n+](CC)c4ccccc43)ccc3ccccc23)c2ccccc21.

What is the InChIKey of 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium?

The InChIKey is WXPUSWMDSIAKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4/c1-3-39-25-41(33-19-11-9-17-31(33)39)35-23-21-27-13-5-7-15-29(27)37(35)38-30-16-8-6-14-28(30)22-24-36(38)42-26-40(4-2)32-18-10-12-20-34(32)42/h5-26H,3-4H2,1-2H3/q+2.

What are the key properties of 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium?

1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium has a molecular weight of 544.70 g/mol, XLogP of 8.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[1-[2-(3-ethylbenzimidazol-3-ium-1-yl)naphthalen-1-yl]naphthalen-2-yl]benzimidazol-1-ium is sourced from PubChem (CID 102508480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).