2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C34H45N2O6S2+ — CID 173381676

About 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 173381676) has the molecular formula C34H45N2O6S2+ and a molecular weight of 641.88 g/mol. Its IUPAC name is 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 173381676
• Molecular Formula: C34H45N2O6S2+
• Molecular Weight: 641.88 g/mol
• Exact Mass: 641.27
• IUPAC Name: 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC=CC2=[N+](CCCCC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C34H44N2O6S2/c1-8-35-29-19-17-25(43(37,38)39)22-27(29)33(4,5)31(35)15-10-9-11-16-32-34(6,7)28-23-26(44(40,41)42)18-20-30(28)36(32)21-13-12-14-24(2)3/h9-11,15-20,22-24H,8,12-14,21H2,1-7H3,(H-,37,38,39,40,41,42)/p+1
• InChIKey: SHQGMSINWDJQMY-UHFFFAOYSA-O
• XLogP: 7.20
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.88
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 173381676) is 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC=CC2=[N+](CCCCC(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is SHQGMSINWDJQMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H44N2O6S2/c1-8-35-29-19-17-25(43(37,38)39)22-27(29)33(4,5)31(35)15-10-9-11-16-32-34(6,7)28-23-26(44(40,41)42)18-20-30(28)36(32)21-13-12-14-24(2)3/h9-11,15-20,22-24H,8,12-14,21H2,1-7H3,(H-,37,38,39,40,41,42)/p+1.

What are the key properties of 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 641.88 g/mol, XLogP of 7.20, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,3-dimethyl-1-(5-methylhexyl)-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 173381676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).