3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate

C32H38N2O11S3 — CID 171765052

About 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate (PubChem CID 171765052) has the molecular formula C32H38N2O11S3 and a molecular weight of 722.86 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate
• PubChem CID: 171765052
• Molecular Formula: C32H38N2O11S3
• Molecular Weight: 722.86 g/mol
• Exact Mass: 722.16
• IUPAC Name: 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(OC=O)cc3C2(C)CS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C32H38N2O11S3/c1-31(2)25-11-7-8-12-27(25)33(17-9-19-46(36,37)38)29(31)13-5-4-6-14-30-32(3,22-48(42,43)44)26-21-24(45-23-35)15-16-28(26)34(30)18-10-20-47(39,40)41/h4-8,11-16,21,23H,9-10,17-20,22H2,1-3H3,(H2-,36,37,38,39,40,41,42,43,44)
• InChIKey: KGMSAOADVNNNFS-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 198.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.86
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate (CID 171765052) is 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)[O-])c3ccc(OC=O)cc3C2(C)CS(=O)(=O)O)=[N+](CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate?

The InChIKey is KGMSAOADVNNNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O11S3/c1-31(2)25-11-7-8-12-27(25)33(17-9-19-46(36,37)38)29(31)13-5-4-6-14-30-32(3,22-48(42,43)44)26-21-24(45-23-35)15-16-28(26)34(30)18-10-20-47(39,40)41/h4-8,11-16,21,23H,9-10,17-20,22H2,1-3H3,(H2-,36,37,38,39,40,41,42,43,44).

What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate?

3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate has a molecular weight of 722.86 g/mol, XLogP of 3.47, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-formyloxy-3-methyl-3-(sulfomethyl)indol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 171765052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).