3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

C31H38F3N4O4S+ — CID 59937539

About 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid

3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59937539) has the molecular formula C31H38F3N4O4S+ and a molecular weight of 619.73 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 59937539
• Molecular Formula: C31H38F3N4O4S+
• Molecular Weight: 619.73 g/mol
• Exact Mass: 619.26
• IUPAC Name: 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C\C=C(C)/C=C/c2n(CCCS(=O)(=O)O)c3cc(C)ccc3[n+]2CC)N(CC)c2cc(OC(F)(F)F)ccc21
• InChI: InChI=1S/C31H37F3N4O4S/c1-6-35-26-15-13-24(42-31(32,33)34)21-28(26)37(8-3)29(35)16-11-22(4)12-17-30-36(7-2)25-14-10-23(5)20-27(25)38(30)18-9-19-43(39,40)41/h10-17,20-21H,6-9,18-19H2,1-5H3/p+1
• InChIKey: DWBJGGGQYZSHHQ-UHFFFAOYSA-O
• XLogP: 6.60
• TPSA: 78.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.73
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid (CID 59937539) is 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is CCN1/C(=C\C=C(C)/C=C/c2n(CCCS(=O)(=O)O)c3cc(C)ccc3[n+]2CC)N(CC)c2cc(OC(F)(F)F)ccc21.

What is the InChIKey of 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is DWBJGGGQYZSHHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H37F3N4O4S/c1-6-35-26-15-13-24(42-31(32,33)34)21-28(26)37(8-3)29(35)16-11-22(4)12-17-30-36(7-2)25-14-10-23(5)20-27(25)38(30)18-9-19-43(39,40)41/h10-17,20-21H,6-9,18-19H2,1-5H3/p+1.

What are the key properties of 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 619.73 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3Z,5E)-5-[1,3-diethyl-5-(trifluoromethoxy)benzimidazol-2-ylidene]-3-methylpenta-1,3-dienyl]-3-ethyl-6-methylbenzimidazol-3-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59937539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).