4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid

C27H29Cl2F4N4O6S2+ — CID 59973633

About 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid

4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid (PubChem CID 59973633) has the molecular formula C27H29Cl2F4N4O6S2+ and a molecular weight of 716.58 g/mol. Its IUPAC name is 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid
• PubChem CID: 59973633
• Molecular Formula: C27H29Cl2F4N4O6S2+
• Molecular Weight: 716.58 g/mol
• Exact Mass: 715.08
• IUPAC Name: 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid
• SMILES: CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(F)cc3[n+]2CS(=O)(=O)O)N(CCCCS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21
• InChI: InChI=1S/C27H28Cl2F4N4O6S2/c1-3-34-22-13-18(28)17(27(31,32)33)12-21(22)36(10-5-6-11-44(38,39)40)25(34)8-7-9-26-35(4-2)23-14-19(29)20(30)15-24(23)37(26)16-45(41,42)43/h7-9,12-15H,3-6,10-11,16H2,1-2H3,(H-,38,39,40,41,42,43)/p+1
• InChIKey: MSDWLFSLUBCYFX-UHFFFAOYSA-O
• XLogP: 6.13
• TPSA: 124.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.58
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid (CID 59973633) is 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid is CCN1C(=CC=Cc2n(CC)c3cc(Cl)c(F)cc3[n+]2CS(=O)(=O)O)N(CCCCS(=O)(=O)O)c2cc(C(F)(F)F)c(Cl)cc21.

What is the InChIKey of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid?

The InChIKey is MSDWLFSLUBCYFX-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H28Cl2F4N4O6S2/c1-3-34-22-13-18(28)17(27(31,32)33)12-21(22)36(10-5-6-11-44(38,39)40)25(34)8-7-9-26-35(4-2)23-14-19(29)20(30)15-24(23)37(26)16-45(41,42)43/h7-9,12-15H,3-6,10-11,16H2,1-2H3,(H-,38,39,40,41,42,43)/p+1.

What are the key properties of 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid?

4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid has a molecular weight of 716.58 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[3-[6-chloro-1-ethyl-5-fluoro-3-(sulfomethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59973633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).