3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

C33H41N2O6S2+ — CID 76662166

About 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid

3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (PubChem CID 76662166) has the molecular formula C33H41N2O6S2+ and a molecular weight of 625.83 g/mol. Its IUPAC name is 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• PubChem CID: 76662166
• Molecular Formula: C33H41N2O6S2+
• Molecular Weight: 625.83 g/mol
• Exact Mass: 625.24
• IUPAC Name: 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C33H40N2O6S2/c1-32(2)26-16-10-12-18-28(26)34(22-14-24-42(36,37)38)30(32)20-8-6-5-7-9-21-31-33(3,4)27-17-11-13-19-29(27)35(31)23-15-25-43(39,40)41/h5-13,16-21H,14-15,22-25H2,1-4H3,(H-,36,37,38,39,40,41)/p+1
• InChIKey: SEZCIHCCXBJRPY-UHFFFAOYSA-O
• XLogP: 5.97
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.83
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid (CID 76662166) is 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is CC1(C)C(=CC=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

The InChIKey is SEZCIHCCXBJRPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H40N2O6S2/c1-32(2)26-16-10-12-18-28(26)34(22-14-24-42(36,37)38)30(32)20-8-6-5-7-9-21-31-33(3,4)27-17-11-13-19-29(27)35(31)23-15-25-43(39,40)41/h5-13,16-21H,14-15,22-25H2,1-4H3,(H-,36,37,38,39,40,41)/p+1.

What are the key properties of 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid?

3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid has a molecular weight of 625.83 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 76662166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).