sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid

C25H31N2NaO6S2+2 — CID 173050473

About sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid

sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid (PubChem CID 173050473) has the molecular formula C25H31N2NaO6S2+2 and a molecular weight of 542.66 g/mol. Its IUPAC name is sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 173050473
• Molecular Formula: C25H31N2NaO6S2+2
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.15
• IUPAC Name: sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
• SMILES: CC1(CCCS(=O)(=O)O)C(C=CC=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccccc21.[Na+]
• InChI: InChI=1S/C25H30N2O6S2.Na/c1-25(16-9-19-34(28,29)30)22-13-5-6-14-23(22)27(18-10-20-35(31,32)33)24(25)15-7-8-17-26-21-11-3-2-4-12-21;/h2-8,11-15,17H,9-10,16,18-20H2,1H3,(H2,28,29,30,31,32,33);/q;+1/p+1
• InChIKey: QBJRYHJYBCEGHY-UHFFFAOYSA-O
• XLogP: 1.17
• TPSA: 123.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid (CID 173050473) is sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid is CC1(CCCS(=O)(=O)O)C(C=CC=CNc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccccc21.[Na+].

What is the InChIKey of sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is QBJRYHJYBCEGHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30N2O6S2.Na/c1-25(16-9-19-34(28,29)30)22-13-5-6-14-23(22)27(18-10-20-35(31,32)33)24(25)15-7-8-17-26-21-11-3-2-4-12-21;/h2-8,11-15,17H,9-10,16,18-20H2,1H3,(H2,28,29,30,31,32,33);/q;+1/p+1.

What are the key properties of sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?

sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 542.66 g/mol, XLogP of 1.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-(4-anilinobuta-1,3-dienyl)-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 173050473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).