3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

C28H32BrCl2N3O6S2 — CID 177417552

About 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (PubChem CID 177417552) has the molecular formula C28H32BrCl2N3O6S2 and a molecular weight of 721.52 g/mol. Its IUPAC name is 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• PubChem CID: 177417552
• Molecular Formula: C28H32BrCl2N3O6S2
• Molecular Weight: 721.52 g/mol
• Exact Mass: 719.03
• IUPAC Name: 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• SMILES: CCn1c(/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(Br)cc3C2(C)C)[n+](CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C28H32BrCl2N3O6S2/c1-4-32-24-17-21(30)22(31)18-25(24)34(13-7-15-42(38,39)40)27(32)9-5-8-26-28(2,3)20-16-19(29)10-11-23(20)33(26)12-6-14-41(35,36)37/h5,8-11,16-18H,4,6-7,12-15H2,1-3H3,(H-,35,36,37,38,39,40)
• InChIKey: PVVCWSNLXQKECA-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 123.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (CID 177417552) is 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is CCn1c(/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(Br)cc3C2(C)C)[n+](CCCS(=O)(=O)O)c2cc(Cl)c(Cl)cc21.

What is the InChIKey of 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The InChIKey is PVVCWSNLXQKECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrCl2N3O6S2/c1-4-32-24-17-21(30)22(31)18-25(24)34(13-7-15-42(38,39)40)27(32)9-5-8-26-28(2,3)20-16-19(29)10-11-23(20)33(26)12-6-14-41(35,36)37/h5,8-11,16-18H,4,6-7,12-15H2,1-3H3,(H-,35,36,37,38,39,40).

What are the key properties of 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 721.52 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-bromo-2-[(E)-3-[5,6-dichloro-1-ethyl-3-(3-sulfopropyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 177417552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).