sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid

C25H28N2NaO6S2+ — CID 23586408

About sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid

sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 23586408) has the molecular formula C25H28N2NaO6S2+ and a molecular weight of 539.63 g/mol. Its IUPAC name is sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 23586408
• Molecular Formula: C25H28N2NaO6S2+
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.13
• IUPAC Name: sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(SOO[O-])cc21.[Na+]
• InChI: InChI=1S/C25H28N2O6S2.Na/c1-25(2)22-19-21(34-33-32-28)14-15-23(22)27(17-10-18-35(29,30)31)24(25)13-8-3-4-9-16-26-20-11-6-5-7-12-20;/h3-9,11-16,19H,10,17-18H2,1-2H3,(H2,28,29,30,31);/q;+1
• InChIKey: QPGIMJBMRYOMAF-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 110.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 23586408) is sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid is CC1(C)C(/C=C/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(SOO[O-])cc21.[Na+].

What is the InChIKey of sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is QPGIMJBMRYOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6S2.Na/c1-25(2)22-19-21(34-33-32-28)14-15-23(22)27(17-10-18-35(29,30)31)24(25)13-8-3-4-9-16-26-20-11-6-5-7-12-20;/h3-9,11-16,19H,10,17-18H2,1-2H3,(H2,28,29,30,31);/q;+1.

What are the key properties of sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid?

sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 539.63 g/mol, XLogP of 1.31, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[2-[(1E,3E,5E)-6-anilinohexa-1,3,5-trienyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 23586408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).