3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate

C39H38N2O4 — CID 59025227

About 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate

3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate (PubChem CID 59025227) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate.

Molecular Properties

• Compound Name: 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
• PubChem CID: 59025227
• Molecular Formula: C39H38N2O4
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.28
• IUPAC Name: 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)[O-])c2ccc3ccccc3c21
• InChI: InChI=1S/C39H38N2O4/c1-38(2)32(40(24-22-34(42)43)30-20-18-26-12-8-10-14-28(26)36(30)38)16-6-5-7-17-33-39(3,4)37-29-15-11-9-13-27(29)19-21-31(37)41(33)25-23-35(44)45/h5-21H,22-25H2,1-4H3,(H-,42,43,44,45)
• InChIKey: KYYALTIEHCRWHE-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 83.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

The IUPAC name of 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate (CID 59025227) is 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate.

What is the SMILES notation for 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

The canonical SMILES for 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate is CC1(C)C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCC(=O)[O-])c2ccc3ccccc3c21.

What is the InChIKey of 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

The InChIKey is KYYALTIEHCRWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-38(2)32(40(24-22-34(42)43)30-20-18-26-12-8-10-14-28(26)36(30)38)16-6-5-7-17-33-39(3,4)37-29-15-11-9-13-27(29)19-21-31(37)41(33)25-23-35(44)45/h5-21H,22-25H2,1-4H3,(H-,42,43,44,45).

What are the key properties of 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate?

3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate has a molecular weight of 598.74 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3E,5E)-5-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate is sourced from PubChem (CID 59025227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).