2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid

C25H29N2O12S4+ — CID 58648847

About 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid

2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid (PubChem CID 58648847) has the molecular formula C25H29N2O12S4+ and a molecular weight of 677.78 g/mol. Its IUPAC name is 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid
• PubChem CID: 58648847
• Molecular Formula: C25H29N2O12S4+
• Molecular Weight: 677.78 g/mol
• Exact Mass: 677.06
• IUPAC Name: 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC2=[N+](CS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)N(CS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C25H28N2O12S4/c1-24(2)18-12-16(40-39-38-28)8-10-20(18)26(14-41(29,30)31)22(24)6-5-7-23-25(3,4)19-13-17(43(35,36)37)9-11-21(19)27(23)15-42(32,33)34/h5-13H,14-15H2,1-4H3,(H3-,28,29,30,31,32,33,34,35,36,37)/p+1
• InChIKey: FVGZQJIZGYEGRR-UHFFFAOYSA-O
• XLogP: 3.67
• TPSA: 208.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.78
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid?

The IUPAC name of 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid (CID 58648847) is 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid is CC1(C)C(=CC=CC2=[N+](CS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)C)N(CS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid?

The InChIKey is FVGZQJIZGYEGRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28N2O12S4/c1-24(2)18-12-16(40-39-38-28)8-10-20(18)26(14-41(29,30)31)22(24)6-5-7-23-25(3,4)19-13-17(43(35,36)37)9-11-21(19)27(23)15-42(32,33)34/h5-13H,14-15H2,1-4H3,(H3-,28,29,30,31,32,33,34,35,36,37)/p+1.

What are the key properties of 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid?

2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid has a molecular weight of 677.78 g/mol, XLogP of 3.67, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-dimethyl-1-(sulfomethyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(sulfomethyl)indole-5-sulfonic acid is sourced from PubChem (CID 58648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).