1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole

C45H43N4+ — CID 59071155

About 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole

1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole (PubChem CID 59071155) has the molecular formula C45H43N4+ and a molecular weight of 639.87 g/mol. Its IUPAC name is 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole
• PubChem CID: 59071155
• Molecular Formula: C45H43N4+
• Molecular Weight: 639.87 g/mol
• Exact Mass: 639.35
• IUPAC Name: 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole
• SMILES: CCN1C(=CC=Cc2n(CC)c3cc4ccccc4cc3[n+]2CCc2ccccc2)N(CCc2ccccc2)c2cc3ccccc3cc21
• InChI: InChI=1S/C45H43N4/c1-3-46-40-30-36-20-11-13-22-38(36)32-42(40)48(28-26-34-16-7-5-8-17-34)44(46)24-15-25-45-47(4-2)41-31-37-21-12-14-23-39(37)33-43(41)49(45)29-27-35-18-9-6-10-19-35/h5-25,30-33H,3-4,26-29H2,1-2H3/q+1
• InChIKey: OXPOTKWFBRZACA-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 15.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.87
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole?

The IUPAC name of 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole (CID 59071155) is 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole.

What is the SMILES notation for 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole?

The canonical SMILES for 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole is CCN1C(=CC=Cc2n(CC)c3cc4ccccc4cc3[n+]2CCc2ccccc2)N(CCc2ccccc2)c2cc3ccccc3cc21.

What is the InChIKey of 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole?

The InChIKey is OXPOTKWFBRZACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N4/c1-3-46-40-30-36-20-11-13-22-38(36)32-42(40)48(28-26-34-16-7-5-8-17-34)44(46)24-15-25-45-47(4-2)41-31-37-21-12-14-23-39(37)33-43(41)49(45)29-27-35-18-9-6-10-19-35/h5-25,30-33H,3-4,26-29H2,1-2H3/q+1.

What are the key properties of 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole?

1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole has a molecular weight of 639.87 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-[1-ethyl-3-(2-phenylethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-(2-phenylethyl)benzo[f]benzimidazole is sourced from PubChem (CID 59071155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).