ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide

C49H59I3N4O3 — CID 161453015

About ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide

ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide (PubChem CID 161453015) has the molecular formula C49H59I3N4O3 and a molecular weight of 1132.75 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide.

Molecular Properties

• Compound Name: ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide
• PubChem CID: 161453015
• Molecular Formula: C49H59I3N4O3
• Molecular Weight: 1132.75 g/mol
• Exact Mass: 1132.17
• IUPAC Name: ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide
• SMILES: CCOC(=O)COc1c(I)cc(CN2CC[N+](=C3C(=CC=C4N(CC)c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)CC2)cc1I.[I-]
• InChI: InChI=1S/C49H59I2N4O3.HI/c1-8-54-41-20-13-11-18-37(41)48(4,5)43(54)24-22-35-16-15-17-36(23-25-44-49(6,7)38-19-12-14-21-42(38)55(44)9-2)46(35)53-28-26-52(27-29-53)32-34-30-39(50)47(40(51)31-34)58-33-45(56)57-10-3;/h11-14,18-25,30-31H,8-10,15-17,26-29,32-33H2,1-7H3;1H/q+1;/p-1
• InChIKey: XFUKEHRTXLFEPM-UHFFFAOYSA-M
• XLogP: 7.55
• TPSA: 48.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.75
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide?

The IUPAC name of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide (CID 161453015) is ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide.

What is the SMILES notation for ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide?

The canonical SMILES for ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide is CCOC(=O)COc1c(I)cc(CN2CC[N+](=C3C(=CC=C4N(CC)c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CC)c4ccccc4C3(C)C)CC2)cc1I.[I-].

What is the InChIKey of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide?

The InChIKey is XFUKEHRTXLFEPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H59I2N4O3.HI/c1-8-54-41-20-13-11-18-37(41)48(4,5)43(54)24-22-35-16-15-17-36(23-25-44-49(6,7)38-19-12-14-21-42(38)55(44)9-2)46(35)53-28-26-52(27-29-53)32-34-30-39(50)47(40(51)31-34)58-33-45(56)57-10-3;/h11-14,18-25,30-31H,8-10,15-17,26-29,32-33H2,1-7H3;1H/q+1;/p-1.

What are the key properties of ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide?

ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide has a molecular weight of 1132.75 g/mol, XLogP of 7.55, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[(6E)-2-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclohexylidene]piperazin-4-ium-1-yl]methyl]-2,6-diiodophenoxy]acetate iodide is sourced from PubChem (CID 161453015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).