(2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide

C31H27IN4 — CID 126476200

About (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide

(2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide (PubChem CID 126476200) has the molecular formula C31H27IN4 and a molecular weight of 582.49 g/mol. Its IUPAC name is (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide.

Molecular Properties

• Compound Name: (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide
• PubChem CID: 126476200
• Molecular Formula: C31H27IN4
• Molecular Weight: 582.49 g/mol
• Exact Mass: 582.13
• IUPAC Name: (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide
• SMILES: CN1/C(=C/C=C/c2n(-c3ccccc3)c3ccccc3[n+]2C)N(c2ccccc2)c2ccccc21.[I-]
• InChI: InChI=1S/C31H27N4.HI/c1-32-26-18-9-11-20-28(26)34(24-14-5-3-6-15-24)30(32)22-13-23-31-33(2)27-19-10-12-21-29(27)35(31)25-16-7-4-8-17-25;/h3-23H,1-2H3;1H/q+1;/p-1
• InChIKey: STQBPQYCUCIHCI-UHFFFAOYSA-M
• XLogP: 3.60
• TPSA: 15.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide?

The IUPAC name of (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide (CID 126476200) is (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide.

What is the SMILES notation for (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide?

The canonical SMILES for (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide is CN1/C(=C/C=C/c2n(-c3ccccc3)c3ccccc3[n+]2C)N(c2ccccc2)c2ccccc21.[I-].

What is the InChIKey of (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide?

The InChIKey is STQBPQYCUCIHCI-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N4.HI/c1-32-26-18-9-11-20-28(26)34(24-14-5-3-6-15-24)30(32)22-13-23-31-33(2)27-19-10-12-21-29(27)35(31)25-16-7-4-8-17-25;/h3-23H,1-2H3;1H/q+1;/p-1.

What are the key properties of (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide?

(2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide has a molecular weight of 582.49 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-methyl-2-[(E)-3-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)prop-2-enylidene]-3-phenylbenzimidazole iodide is sourced from PubChem (CID 126476200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).