sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate

C24H28N2NaO6S+ — CID 59595263

About sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate

sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate (PubChem CID 59595263) has the molecular formula C24H28N2NaO6S+ and a molecular weight of 495.55 g/mol. Its IUPAC name is sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate.

Molecular Properties

• Compound Name: sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate
• PubChem CID: 59595263
• Molecular Formula: C24H28N2NaO6S+
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.16
• IUPAC Name: sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate
• SMILES: CN(C)c1ccc(/C=C/C2=[N+](CCCS(=O)(=O)O[O-])c3ccc(C(=O)O)cc3C2(C)C)cc1.[Na+]
• InChI: InChI=1S/C24H28N2O6S.Na/c1-24(2)20-16-18(23(27)28)9-12-21(20)26(14-5-15-33(30,31)32-29)22(24)13-8-17-6-10-19(11-7-17)25(3)4;/h6-13,16H,5,14-15H2,1-4H3,(H-,27,28,29);/q;+1
• InChIKey: ZIMUMDLTPWJCRW-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 109.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.55
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate?

The IUPAC name of sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate (CID 59595263) is sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate.

What is the SMILES notation for sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate?

The canonical SMILES for sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate is CN(C)c1ccc(/C=C/C2=[N+](CCCS(=O)(=O)O[O-])c3ccc(C(=O)O)cc3C2(C)C)cc1.[Na+].

What is the InChIKey of sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate?

The InChIKey is ZIMUMDLTPWJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S.Na/c1-24(2)20-16-18(23(27)28)9-12-21(20)26(14-5-15-33(30,31)32-29)22(24)13-8-17-6-10-19(11-7-17)25(3)4;/h6-13,16H,5,14-15H2,1-4H3,(H-,27,28,29);/q;+1.

What are the key properties of sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate?

sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate has a molecular weight of 495.55 g/mol, XLogP of -0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[5-carboxy-2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonoperoxoate is sourced from PubChem (CID 59595263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).