2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate

C32H38N2O5S — CID 25120199

About 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate

2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 25120199) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
• PubChem CID: 25120199
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(CCC(=O)O)ccc21
• InChI: InChI=1S/C32H38N2O5S/c1-7-33-26-17-14-22(15-19-30(35)36)20-24(26)31(3,4)28(33)12-10-9-11-13-29-32(5,6)25-21-23(40(37,38)39)16-18-27(25)34(29)8-2/h9-14,16-18,20-21H,7-8,15,19H2,1-6H3,(H-,35,36,37,38,39)
• InChIKey: CRMNQHAIXFAECK-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 100.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

The IUPAC name of 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate (CID 25120199) is 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

The canonical SMILES for 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(CCC(=O)O)ccc21.

What is the InChIKey of 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

The InChIKey is CRMNQHAIXFAECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-7-33-26-17-14-22(15-19-30(35)36)20-24(26)31(3,4)28(33)12-10-9-11-13-29-32(5,6)25-21-23(40(37,38)39)16-18-27(25)34(29)8-2/h9-14,16-18,20-21H,7-8,15,19H2,1-6H3,(H-,35,36,37,38,39).

What are the key properties of 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate?

2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 562.73 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 25120199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).