(2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole

C41H43N2S+ — CID 58965958

About (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole

(2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole (PubChem CID 58965958) has the molecular formula C41H43N2S+ and a molecular weight of 595.88 g/mol. Its IUPAC name is (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole
• PubChem CID: 58965958
• Molecular Formula: C41H43N2S+
• Molecular Weight: 595.88 g/mol
• Exact Mass: 595.31
• IUPAC Name: (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole
• SMILES: CCN1/C(=C\C2=C(Sc3cccc4ccccc34)/C(=C/C3=[N+](CC)c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C41H43N2S/c1-7-42-34-21-13-11-19-32(34)40(3,4)37(42)26-29-24-25-30(39(29)44-36-23-15-17-28-16-9-10-18-31(28)36)27-38-41(5,6)33-20-12-14-22-35(33)43(38)8-2/h9-23,26-27H,7-8,24-25H2,1-6H3/q+1
• InChIKey: AUTHMVAYBFTIJZ-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.88
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole?

The IUPAC name of (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole (CID 58965958) is (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole.

What is the SMILES notation for (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole?

The canonical SMILES for (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole is CCN1/C(=C\C2=C(Sc3cccc4ccccc34)/C(=C/C3=[N+](CC)c4ccccc4C3(C)C)CC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole?

The InChIKey is AUTHMVAYBFTIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N2S/c1-7-42-34-21-13-11-19-32(34)40(3,4)37(42)26-29-24-25-30(39(29)44-36-23-15-17-28-16-9-10-18-31(28)36)27-38-41(5,6)33-20-12-14-22-35(33)43(38)8-2/h9-23,26-27H,7-8,24-25H2,1-6H3/q+1.

What are the key properties of (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole?

(2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole has a molecular weight of 595.88 g/mol, XLogP of 10.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-ethyl-2-[[(3E)-3-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-naphthalen-1-ylsulfanylcyclopenten-1-yl]methylidene]-3,3-dimethylindole is sourced from PubChem (CID 58965958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).