3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid

C34H36N3O4+ — CID 123419086

About 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid

3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid (PubChem CID 123419086) has the molecular formula C34H36N3O4+ and a molecular weight of 550.68 g/mol. Its IUPAC name is 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid
• PubChem CID: 123419086
• Molecular Formula: C34H36N3O4+
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.27
• IUPAC Name: 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid
• SMILES: CC1(C)C(=CC=CC=CC=C(C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)C)N(CCC(=O)O)c2ccccc21
• InChI: InChI=1S/C34H35N3O4/c1-33(2)25-14-9-11-16-27(25)36(21-19-30(38)39)29(33)18-8-6-5-7-13-24(23-35)32-34(3,4)26-15-10-12-17-28(26)37(32)22-20-31(40)41/h5-18H,19-22H2,1-4H3,(H-,38,39,40,41)/p+1
• InChIKey: UPMGTPRDPSBLAH-UHFFFAOYSA-O
• XLogP: 6.26
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid?

The IUPAC name of 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid (CID 123419086) is 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid is CC1(C)C(=CC=CC=CC=C(C#N)C2=[N+](CCC(=O)O)c3ccccc3C2(C)C)N(CCC(=O)O)c2ccccc21.

What is the InChIKey of 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid?

The InChIKey is UPMGTPRDPSBLAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H35N3O4/c1-33(2)25-14-9-11-16-27(25)36(21-19-30(38)39)29(33)18-8-6-5-7-13-24(23-35)32-34(3,4)26-15-10-12-17-28(26)37(32)22-20-31(40)41/h5-18H,19-22H2,1-4H3,(H-,38,39,40,41)/p+1.

What are the key properties of 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid?

3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid has a molecular weight of 550.68 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-[1-(2-carboxyethyl)-3,3-dimethylindol-1-ium-2-yl]-7-cyanohepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propanoic acid is sourced from PubChem (CID 123419086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).