1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium

C25H25ClF2N3+ — CID 154853334

About 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium

1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium (PubChem CID 154853334) has the molecular formula C25H25ClF2N3+ and a molecular weight of 440.95 g/mol. Its IUPAC name is 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium.

Molecular Properties

• Compound Name: 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
• PubChem CID: 154853334
• Molecular Formula: C25H25ClF2N3+
• Molecular Weight: 440.95 g/mol
• Exact Mass: 440.17
• IUPAC Name: 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium
• SMILES: CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)n(/C(F)=C(/F)Cl)c2ccccc21
• InChI: InChI=1S/C25H25ClF2N3/c1-5-30-19-13-8-9-14-20(19)31(24(28)23(26)27)22(30)16-10-15-21-25(2,3)17-11-6-7-12-18(17)29(21)4/h6-16H,5H2,1-4H3/q+1/b24-23+
• InChIKey: OHZMCNSJSMEUNP-WCWDXBQESA-N
• XLogP: 6.53
• TPSA: 12.05 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.95
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

The IUPAC name of 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium (CID 154853334) is 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium.

What is the SMILES notation for 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

The canonical SMILES for 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium is CC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)n(/C(F)=C(/F)Cl)c2ccccc21.

What is the InChIKey of 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

The InChIKey is OHZMCNSJSMEUNP-WCWDXBQESA-N. The full InChI is InChI=1S/C25H25ClF2N3/c1-5-30-19-13-8-9-14-20(19)31(24(28)23(26)27)22(30)16-10-15-21-25(2,3)17-11-6-7-12-18(17)29(21)4/h6-16H,5H2,1-4H3/q+1/b24-23+.

What are the key properties of 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium?

1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium has a molecular weight of 440.95 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-2-chloro-1,2-difluoroethenyl]-3-ethyl-2-[(E,3E)-3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]benzimidazol-3-ium is sourced from PubChem (CID 154853334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).