3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid

C45H47N2O6+ — CID 72569752

About 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid

3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid (PubChem CID 72569752) has the molecular formula C45H47N2O6+ and a molecular weight of 711.88 g/mol. Its IUPAC name is 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid
• PubChem CID: 72569752
• Molecular Formula: C45H47N2O6+
• Molecular Weight: 711.88 g/mol
• Exact Mass: 711.34
• IUPAC Name: 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid
• SMILES: COc1ccc2c(c1)C(C)(Cc1ccccc1)C(=CC=CC=CC1=[N+](CCC(=O)O)c3ccc(OC)cc3C1(C)Cc1ccccc1)N2CCC(=O)O
• InChI: InChI=1S/C45H46N2O6/c1-44(30-32-14-8-5-9-15-32)36-28-34(52-3)20-22-38(36)46(26-24-42(48)49)40(44)18-12-7-13-19-41-45(2,31-33-16-10-6-11-17-33)37-29-35(53-4)21-23-39(37)47(41)27-25-43(50)51/h5-23,28-29H,24-27,30-31H2,1-4H3,(H-,48,49,50,51)/p+1
• InChIKey: XKCSBIJVHGWCET-UHFFFAOYSA-O
• XLogP: 8.27
• TPSA: 99.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.88
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid?

The IUPAC name of 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid (CID 72569752) is 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid is COc1ccc2c(c1)C(C)(Cc1ccccc1)C(=CC=CC=CC1=[N+](CCC(=O)O)c3ccc(OC)cc3C1(C)Cc1ccccc1)N2CCC(=O)O.

What is the InChIKey of 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid?

The InChIKey is XKCSBIJVHGWCET-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H46N2O6/c1-44(30-32-14-8-5-9-15-32)36-28-34(52-3)20-22-38(36)46(26-24-42(48)49)40(44)18-12-7-13-19-41-45(2,31-33-16-10-6-11-17-33)37-29-35(53-4)21-23-39(37)47(41)27-25-43(50)51/h5-23,28-29H,24-27,30-31H2,1-4H3,(H-,48,49,50,51)/p+1.

What are the key properties of 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid?

3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid has a molecular weight of 711.88 g/mol, XLogP of 8.27, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzyl-2-[5-[3-benzyl-1-(2-carboxyethyl)-5-methoxy-3-methylindol-1-ium-2-yl]penta-2,4-dienylidene]-5-methoxy-3-methylindol-1-yl]propanoic acid is sourced from PubChem (CID 72569752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).