1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole

C40H45N2+ — CID 174060146

About 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole

1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole (PubChem CID 174060146) has the molecular formula C40H45N2+ and a molecular weight of 553.81 g/mol. Its IUPAC name is 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
• PubChem CID: 174060146
• Molecular Formula: C40H45N2+
• Molecular Weight: 553.81 g/mol
• Exact Mass: 553.36
• IUPAC Name: 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccccc4C3(C)C)=C2c2ccccc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C40H45N2/c1-7-41-34-23-14-12-21-32(34)39(3,4)36(41)27-25-30-19-16-20-31(38(30)29-17-10-9-11-18-29)26-28-37-40(5,6)33-22-13-15-24-35(33)42(37)8-2/h9-15,17-18,21-28H,7-8,16,19-20H2,1-6H3/q+1
• InChIKey: YCGCPOFFBNRJMB-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.81
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The IUPAC name of 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole (CID 174060146) is 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole.

What is the SMILES notation for 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The canonical SMILES for 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole is CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccccc4C3(C)C)=C2c2ccccc2)C(C)(C)c2ccccc21.

What is the InChIKey of 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

The InChIKey is YCGCPOFFBNRJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N2/c1-7-41-34-23-14-12-21-32(34)39(3,4)36(41)27-25-30-19-16-20-31(38(30)29-17-10-9-11-18-29)26-28-37-40(5,6)33-22-13-15-24-35(33)42(37)8-2/h9-15,17-18,21-28H,7-8,16,19-20H2,1-6H3/q+1.

What are the key properties of 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole?

1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole has a molecular weight of 553.81 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[3-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole is sourced from PubChem (CID 174060146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).