3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid

C30H31F3N3O7S2+ — CID 76840175

About 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid

3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 76840175) has the molecular formula C30H31F3N3O7S2+ and a molecular weight of 666.72 g/mol. Its IUPAC name is 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 76840175
• Molecular Formula: C30H31F3N3O7S2+
• Molecular Weight: 666.72 g/mol
• Exact Mass: 666.16
• IUPAC Name: 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid
• SMILES: CCN1C(=CC=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(C(F)(F)F)ccc21
• InChI: InChI=1S/C30H30F3N3O7S2/c1-2-34-24-14-13-22(30(31,32)33)20-25(24)35(16-6-18-44(37,38)39)27(34)10-5-11-28-36(17-7-19-45(40,41)42)29-23-9-4-3-8-21(23)12-15-26(29)43-28/h3-5,8-15,20H,2,6-7,16-19H2,1H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: SXACZXZKTMXBBL-UHFFFAOYSA-O
• XLogP: 5.65
• TPSA: 132.24 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	666.72
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
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-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid (CID 76840175) is 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid is CCN1C(=CC=Cc2oc3ccc4ccccc4c3[n+]2CCCS(=O)(=O)O)N(CCCS(=O)(=O)O)c2cc(C(F)(F)F)ccc21.

What is the InChIKey of 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

The InChIKey is SXACZXZKTMXBBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30F3N3O7S2/c1-2-34-24-14-13-22(30(31,32)33)20-25(24)35(16-6-18-44(37,38)39)27(34)10-5-11-28-36(17-7-19-45(40,41)42)29-23-9-4-3-8-21(23)12-15-26(29)43-28/h3-5,8-15,20H,2,6-7,16-19H2,1H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid?

3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 666.72 g/mol, XLogP of 5.65, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethyl-2-[3-[1-(3-sulfopropyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 76840175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).