sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid

C23H29N2NaO6S2+2 — CID 86639981

About sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid

sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid (PubChem CID 86639981) has the molecular formula C23H29N2NaO6S2+2 and a molecular weight of 516.62 g/mol. Its IUPAC name is sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 86639981
• Molecular Formula: C23H29N2NaO6S2+2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.14
• IUPAC Name: sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
• SMILES: CC1(CCCS(=O)(=O)O)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccccc21.[Na+]
• InChI: InChI=1S/C23H28N2O6S2.Na/c1-23(14-7-17-32(26,27)28)20-11-5-6-12-21(20)25(16-8-18-33(29,30)31)22(23)13-15-24-19-9-3-2-4-10-19;/h2-6,9-13,15H,7-8,14,16-18H2,1H3,(H2,26,27,28,29,30,31);/q;+1/p+1
• InChIKey: WLRATCFNDBTMPW-UHFFFAOYSA-O
• XLogP: 0.62
• TPSA: 123.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid (CID 86639981) is sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid.

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

The canonical SMILES for sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid is CC1(CCCS(=O)(=O)O)C(/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccccc21.[Na+].

What is the InChIKey of sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is WLRATCFNDBTMPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O6S2.Na/c1-23(14-7-17-32(26,27)28)20-11-5-6-12-21(20)25(16-8-18-33(29,30)31)22(23)13-15-24-19-9-3-2-4-10-19;/h2-6,9-13,15H,7-8,14,16-18H2,1H3,(H2,26,27,28,29,30,31);/q;+1/p+1.

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

sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 516.62 g/mol, XLogP of 0.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 86639981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).