3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

C30H33F6N5O6S2 — CID 20587236

About 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate (PubChem CID 20587236) has the molecular formula C30H33F6N5O6S2 and a molecular weight of 737.74 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
• PubChem CID: 20587236
• Molecular Formula: C30H33F6N5O6S2
• Molecular Weight: 737.74 g/mol
• Exact Mass: 737.18
• IUPAC Name: 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
• SMILES: CCN1/C(=C\C=C\c2n(CCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CC(F)(F)F)c2cc(S(=O)ON3CCOCC3)ccc21
• InChI: InChI=1S/C30H33F6N5O6S2/c1-3-39-24-11-9-22(48(42)47-38-13-15-46-16-14-38)19-26(24)41(20-29(31,32)33)28(39)7-4-6-27-37(2)23-10-8-21(30(34,35)36)18-25(23)40(27)12-5-17-49(43,44)45/h4,6-11,18-19H,3,5,12-17,20H2,1-2H3
• InChIKey: CNRKDMJHMMAYSJ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 111.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	737.74
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate (CID 20587236) is 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate is CCN1/C(=C\C=C\c2n(CCCS(=O)(=O)[O-])c3cc(C(F)(F)F)ccc3[n+]2C)N(CC(F)(F)F)c2cc(S(=O)ON3CCOCC3)ccc21.

What is the InChIKey of 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?

The InChIKey is CNRKDMJHMMAYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N5O6S2/c1-3-39-24-11-9-22(48(42)47-38-13-15-46-16-14-38)19-26(24)41(20-29(31,32)33)28(39)7-4-6-27-37(2)23-10-8-21(30(34,35)36)18-25(23)40(27)12-5-17-49(43,44)45/h4,6-11,18-19H,3,5,12-17,20H2,1-2H3.

What are the key properties of 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate?

3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate has a molecular weight of 737.74 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[1-ethyl-5-morpholin-4-yloxysulfinyl-3-(2,2,2-trifluoroethyl)benzimidazol-2-ylidene]prop-1-enyl]-3-methyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 20587236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).