2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

C39H48N5O9S2+ — CID 74066547

About 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid

2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 74066547) has the molecular formula C39H48N5O9S2+ and a molecular weight of 794.97 g/mol. Its IUPAC name is 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 74066547
• Molecular Formula: C39H48N5O9S2+
• Molecular Weight: 794.97 g/mol
• Exact Mass: 794.29
• IUPAC Name: 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC=CC2=Nc3c(ccc[n+]3CCCS(=O)(=O)O)C2(C)C)N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C39H47N5O9S2/c1-38(2)29-13-11-22-42(23-12-26-54(48,49)50)37(29)41-32(38)14-7-5-8-15-33-39(3,4)30-27-28(55(51,52)53)17-18-31(30)43(33)24-10-6-9-16-34(45)40-21-25-44-35(46)19-20-36(44)47/h5,7-8,11,13-15,17-20,22,27H,6,9-10,12,16,21,23-26H2,1-4H3,(H2-,40,45,48,49,50,51,52,53)/p+1
• InChIKey: WNDYXQVSMBNQBQ-UHFFFAOYSA-O
• XLogP: 4.26
• TPSA: 194.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.97
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid (CID 74066547) is 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(=CC=CC=CC2=Nc3c(ccc[n+]3CCCS(=O)(=O)O)C2(C)C)N(CCCCCC(=O)NCCN2C(=O)C=CC2=O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is WNDYXQVSMBNQBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H47N5O9S2/c1-38(2)29-13-11-22-42(23-12-26-54(48,49)50)37(29)41-32(38)14-7-5-8-15-33-39(3,4)30-27-28(55(51,52)53)17-18-31(30)43(33)24-10-6-9-16-34(45)40-21-25-44-35(46)19-20-36(44)47/h5,7-8,11,13-15,17-20,22,27H,6,9-10,12,16,21,23-26H2,1-4H3,(H2-,40,45,48,49,50,51,52,53)/p+1.

What are the key properties of 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid?

2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 794.97 g/mol, XLogP of 4.26, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,3-dimethyl-7-(3-sulfopropyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]penta-2,4-dienylidene]-1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 74066547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).