(2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide

C37H47IN4S — CID 174060169

About (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide

(2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide (PubChem CID 174060169) has the molecular formula C37H47IN4S and a molecular weight of 706.78 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide.

Molecular Properties

• Compound Name: (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide
• PubChem CID: 174060169
• Molecular Formula: C37H47IN4S
• Molecular Weight: 706.78 g/mol
• Exact Mass: 706.26
• IUPAC Name: (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide
• SMILES: CCN1C(=CC=C2CSC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+]2CCNCC2)C(C)(C)c2ccccc21.[I-]
• InChI: InChI=1S/C37H47N4S.HI/c1-7-40-31-15-11-9-13-29(31)36(3,4)33(40)19-17-27-25-42-26-28(35(27)39-23-21-38-22-24-39)18-20-34-37(5,6)30-14-10-12-16-32(30)41(34)8-2;/h9-20,38H,7-8,21-26H2,1-6H3;1H/q+1;/p-1
• InChIKey: WTVBGGKCDLVXFX-UHFFFAOYSA-M
• XLogP: 4.05
• TPSA: 21.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.78
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide?

The IUPAC name of (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide (CID 174060169) is (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide.

What is the SMILES notation for (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide?

The canonical SMILES for (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide is CCN1C(=CC=C2CSC/C(=C\C=C3\N(CC)c4ccccc4C3(C)C)C2=[N+]2CCNCC2)C(C)(C)c2ccccc21.[I-].

What is the InChIKey of (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide?

The InChIKey is WTVBGGKCDLVXFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H47N4S.HI/c1-7-40-31-15-11-9-13-29(31)36(3,4)33(40)19-17-27-25-42-26-28(35(27)39-23-21-38-22-24-39)18-20-34-37(5,6)30-14-10-12-16-32(30)41(34)8-2;/h9-20,38H,7-8,21-26H2,1-6H3;1H/q+1;/p-1.

What are the key properties of (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide?

(2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide has a molecular weight of 706.78 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(2Z)-2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-piperazin-1-ium-1-ylidenethian-3-ylidene]ethylidene]-3,3-dimethylindole iodide is sourced from PubChem (CID 174060169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).