2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole

C37H43N4O4+ — CID 20669565

About 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole

2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole (PubChem CID 20669565) has the molecular formula C37H43N4O4+ and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole.

Molecular Properties

• Compound Name: 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole
• PubChem CID: 20669565
• Molecular Formula: C37H43N4O4+
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.33
• IUPAC Name: 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole
• SMILES: COCCN1C(=C/C=C/c2n(CCOC)c3cc4ccccc4cc3[n+]2CCOC)N(CCOC)c2cc3ccccc3cc21
• InChI: InChI=1S/C37H43N4O4/c1-42-20-16-38-32-24-28-10-5-6-11-29(28)25-33(32)39(17-21-43-2)36(38)14-9-15-37-40(18-22-44-3)34-26-30-12-7-8-13-31(30)27-35(34)41(37)19-23-45-4/h5-15,24-27H,16-23H2,1-4H3/q+1
• InChIKey: LRPJTNLUQZMTTG-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 52.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole?

The IUPAC name of 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole (CID 20669565) is 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole.

What is the SMILES notation for 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole?

The canonical SMILES for 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole is COCCN1C(=C/C=C/c2n(CCOC)c3cc4ccccc4cc3[n+]2CCOC)N(CCOC)c2cc3ccccc3cc21.

What is the InChIKey of 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole?

The InChIKey is LRPJTNLUQZMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N4O4/c1-42-20-16-38-32-24-28-10-5-6-11-29(28)25-33(32)39(17-21-43-2)36(38)14-9-15-37-40(18-22-44-3)34-26-30-12-7-8-13-31(30)27-35(34)41(37)19-23-45-4/h5-15,24-27H,16-23H2,1-4H3/q+1.

What are the key properties of 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole?

2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole has a molecular weight of 607.78 g/mol, XLogP of 6.00, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-3-[1,3-bis(2-methoxyethyl)benzo[f]benzimidazol-3-ium-2-yl]prop-2-enylidene]-1,3-bis(2-methoxyethyl)benzo[f]benzimidazole is sourced from PubChem (CID 20669565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).