5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole

C33H37Cl2N2+ — CID 76708691

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

5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (PubChem CID 76708691) has the molecular formula C33H37Cl2N2+ and a molecular weight of 532.58 g/mol. Its IUPAC name is 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

Molecular Properties

• Compound Name: 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• PubChem CID: 76708691
• Molecular Formula: C33H37Cl2N2+
• Molecular Weight: 532.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• SMILES: CCN1C(=CC=C2C=C(C=CC3=[N+](CC)c4ccc(Cl)cc4C3(C)C)CC2)C(C)(C)c2cc(Cl)ccc21
• InChI: InChI=1S/C33H37Cl2N2/c1-7-36-28-15-13-24(34)20-26(28)32(3,4)30(36)17-11-22-9-10-23(19-22)12-18-31-33(5,6)27-21-25(35)14-16-29(27)37(31)8-2/h11-21H,7-10H2,1-6H3/q+1
• InChIKey: YOTLVSIERZYWJM-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	9.29
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 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The IUPAC name of 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (CID 76708691) is 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

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

The canonical SMILES for 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is CCN1C(=CC=C2C=C(C=CC3=[N+](CC)c4ccc(Cl)cc4C3(C)C)CC2)C(C)(C)c2cc(Cl)ccc21.

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

The InChIKey is YOTLVSIERZYWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N2/c1-7-36-28-15-13-24(34)20-26(28)32(3,4)30(36)17-11-22-9-10-23(19-22)12-18-31-33(5,6)27-21-25(35)14-16-29(27)37(31)8-2/h11-21H,7-10H2,1-6H3/q+1.

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

5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole has a molecular weight of 532.58 g/mol, XLogP of 9.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is sourced from PubChem (CID 76708691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).