1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole

C38H49N2O4+ — CID 76600779

About 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole

1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole (PubChem CID 76600779) has the molecular formula C38H49N2O4+ and a molecular weight of 597.82 g/mol. Its IUPAC name is 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole
• PubChem CID: 76600779
• Molecular Formula: C38H49N2O4+
• Molecular Weight: 597.82 g/mol
• Exact Mass: 597.37
• IUPAC Name: 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole
• SMILES: CCN1C(=CC=C2C=C(C=CC3=[N+](CC)c4c(OC)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(OC)c21
• InChI: InChI=1S/C38H49N2O4/c1-11-39-33(37(3,4)29-21-27(41-7)23-31(43-9)35(29)39)18-16-25-14-13-15-26(20-25)17-19-34-38(5,6)30-22-28(42-8)24-32(44-10)36(30)40(34)12-2/h16-24H,11-15H2,1-10H3/q+1
• InChIKey: GWHAOHCVYXAGME-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 43.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.82
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole?

The IUPAC name of 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole (CID 76600779) is 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole.

What is the SMILES notation for 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole?

The canonical SMILES for 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole is CCN1C(=CC=C2C=C(C=CC3=[N+](CC)c4c(OC)cc(OC)cc4C3(C)C)CCC2)C(C)(C)c2cc(OC)cc(OC)c21.

What is the InChIKey of 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole?

The InChIKey is GWHAOHCVYXAGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N2O4/c1-11-39-33(37(3,4)29-21-27(41-7)23-31(43-9)35(29)39)18-16-25-14-13-15-26(20-25)17-19-34-38(5,6)30-22-28(42-8)24-32(44-10)36(30)40(34)12-2/h16-24H,11-15H2,1-10H3/q+1.

What are the key properties of 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole?

1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole has a molecular weight of 597.82 g/mol, XLogP of 8.41, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[3-[2-(1-ethyl-5,7-dimethoxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5,7-dimethoxy-3,3-dimethylindole is sourced from PubChem (CID 76600779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).