(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide

C43H63Cl4IN4 — CID 146050782

About (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide

(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide (PubChem CID 146050782) has the molecular formula C43H63Cl4IN4 and a molecular weight of 904.72 g/mol. Its IUPAC name is (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide.

Molecular Properties

• Compound Name: (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide
• PubChem CID: 146050782
• Molecular Formula: C43H63Cl4IN4
• Molecular Weight: 904.72 g/mol
• Exact Mass: 902.29
• IUPAC Name: (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide
• SMILES: CCCCCCCCN1/C(=C/C=C/c2n(CCCCCCCC)c3cc(Cl)c(Cl)cc3[n+]2CCCCC)N(CCCCC)c2cc(Cl)c(Cl)cc21.[I-]
• InChI: InChI=1S/C43H63Cl4N4.HI/c1-5-9-13-15-17-21-28-50-40-32-36(46)34(44)30-38(40)48(26-19-11-7-3)42(50)24-23-25-43-49(27-20-12-8-4)39-31-35(45)37(47)33-41(39)51(43)29-22-18-16-14-10-6-2;/h23-25,30-33H,5-22,26-29H2,1-4H3;1H/q+1;/p-1
• InChIKey: IVGLEQQXDIHATF-UHFFFAOYSA-M
• XLogP: 11.83
• TPSA: 15.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.72
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide?

The IUPAC name of (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide (CID 146050782) is (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide.

What is the SMILES notation for (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide?

The canonical SMILES for (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide is CCCCCCCCN1/C(=C/C=C/c2n(CCCCCCCC)c3cc(Cl)c(Cl)cc3[n+]2CCCCC)N(CCCCC)c2cc(Cl)c(Cl)cc21.[I-].

What is the InChIKey of (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide?

The InChIKey is IVGLEQQXDIHATF-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H63Cl4N4.HI/c1-5-9-13-15-17-21-28-50-40-32-36(46)34(44)30-38(40)48(26-19-11-7-3)42(50)24-23-25-43-49(27-20-12-8-4)39-31-35(45)37(47)33-41(39)51(43)29-22-18-16-14-10-6-2;/h23-25,30-33H,5-22,26-29H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide?

(2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide has a molecular weight of 904.72 g/mol, XLogP of 11.83, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-5,6-dichloro-2-[(E)-3-(5,6-dichloro-1-octyl-3-pentylbenzimidazol-3-ium-2-yl)prop-2-enylidene]-1-octyl-3-pentylbenzimidazole iodide is sourced from PubChem (CID 146050782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).