2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid

C36H40ClN2O4+ — CID 78117466

About 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid

2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid (PubChem CID 78117466) has the molecular formula C36H40ClN2O4+ and a molecular weight of 600.18 g/mol. Its IUPAC name is 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
• PubChem CID: 78117466
• Molecular Formula: C36H40ClN2O4+
• Molecular Weight: 600.18 g/mol
• Exact Mass: 599.27
• IUPAC Name: 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc(C(=O)O)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(C(=O)O)ccc21
• InChI: InChI=1S/C36H39ClN2O4/c1-7-38-28-16-12-24(33(40)41)20-26(28)35(3,4)30(38)18-14-22-10-9-11-23(32(22)37)15-19-31-36(5,6)27-21-25(34(42)43)13-17-29(27)39(31)8-2/h12-21H,7-11H2,1-6H3,(H-,40,41,42,43)/p+1
• InChIKey: RZYLSNFHGMRLPA-UHFFFAOYSA-O
• XLogP: 8.34
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.18
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid?

The IUPAC name of 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid (CID 78117466) is 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid.

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

The canonical SMILES for 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid is CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc(C(=O)O)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(C(=O)O)ccc21.

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

The InChIKey is RZYLSNFHGMRLPA-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H39ClN2O4/c1-7-38-28-16-12-24(33(40)41)20-26(28)35(3,4)30(38)18-14-22-10-9-11-23(32(22)37)15-19-31-36(5,6)27-21-25(34(42)43)13-17-29(27)39(31)8-2/h12-21H,7-11H2,1-6H3,(H-,40,41,42,43)/p+1.

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

2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid has a molecular weight of 600.18 g/mol, XLogP of 8.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(5-carboxy-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole-5-carboxylic acid is sourced from PubChem (CID 78117466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).