3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid

C29H35F3N5O6S2+ — CID 22895920

About 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid (PubChem CID 22895920) has the molecular formula C29H35F3N5O6S2+ and a molecular weight of 670.76 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 22895920
• Molecular Formula: C29H35F3N5O6S2+
• Molecular Weight: 670.76 g/mol
• Exact Mass: 670.20
• IUPAC Name: 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid
• SMILES: CCN1/C(=C\C=C\c2n(C)c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCS(=O)(=O)O)c2cc(S(=O)(=O)N3CCOCC3)ccc21
• InChI: InChI=1S/C29H34F3N5O6S2/c1-4-36-24-12-10-22(45(41,42)35-14-16-43-17-15-35)20-26(24)37(13-6-18-44(38,39)40)28(36)8-5-7-27-33(2)23-11-9-21(29(30,31)32)19-25(23)34(27)3/h5,7-12,19-20H,4,6,13-18H2,1-3H3/p+1
• InChIKey: DSTYDQQJWDFBNQ-UHFFFAOYSA-O
• XLogP: 3.52
• TPSA: 116.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.76
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid (CID 22895920) is 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid is CCN1/C(=C\C=C\c2n(C)c3cc(C(F)(F)F)ccc3[n+]2C)N(CCCS(=O)(=O)O)c2cc(S(=O)(=O)N3CCOCC3)ccc21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid?

The InChIKey is DSTYDQQJWDFBNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34F3N5O6S2/c1-4-36-24-12-10-22(45(41,42)35-14-16-43-17-15-35)20-26(24)37(13-6-18-44(38,39)40)28(36)8-5-7-27-33(2)23-11-9-21(29(30,31)32)19-25(23)34(27)3/h5,7-12,19-20H,4,6,13-18H2,1-3H3/p+1.

What are the key properties of 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid has a molecular weight of 670.76 g/mol, XLogP of 3.52, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-ethyl-6-morpholin-4-ylsulfonylbenzimidazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 22895920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).