1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

C49H70N3O19S3+ — CID 123749271

About 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (PubChem CID 123749271) has the molecular formula C49H70N3O19S3+ and a molecular weight of 1101.30 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• PubChem CID: 123749271
• Molecular Formula: C49H70N3O19S3+
• Molecular Weight: 1101.30 g/mol
• Exact Mass: 1100.38
• IUPAC Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid
• SMILES: COCCOCCOCCOCCOCC[N+]1=C(C=C(C)C=C2N(CCCCCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C49H69N3O19S3/c1-36(33-44-49(3,18-21-65-4)40-35-38(74(62,63)64)11-13-41(40)50(44)19-8-6-7-10-47(55)71-52-45(53)15-16-46(52)54)32-43-48(2,17-9-31-72(56,57)58)39-34-37(73(59,60)61)12-14-42(39)51(43)20-22-67-25-26-69-29-30-70-28-27-68-24-23-66-5/h11-16,32-35H,6-10,17-31H2,1-5H3,(H4-,53,54,56,57,58,59,60,61,62,63,64)/p+1
• InChIKey: WMBSYLDVOCMTQF-UHFFFAOYSA-O
• XLogP: 4.99
• TPSA: 296.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 33
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1101.30
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid (CID 123749271) is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is COCCOCCOCCOCCOCC[N+]1=C(C=C(C)C=C2N(CCCCCC(=O)On3c(O)ccc3O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

The InChIKey is WMBSYLDVOCMTQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H69N3O19S3/c1-36(33-44-49(3,18-21-65-4)40-35-38(74(62,63)64)11-13-41(40)50(44)19-8-6-7-10-47(55)71-52-45(53)15-16-46(52)54)32-43-48(2,17-9-31-72(56,57)58)39-34-37(73(59,60)61)12-14-42(39)51(43)20-22-67-25-26-69-29-30-70-28-27-68-24-23-66-5/h11-16,32-35H,6-10,17-31H2,1-5H3,(H4-,53,54,56,57,58,59,60,61,62,63,64)/p+1.

What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid?

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid has a molecular weight of 1101.30 g/mol, XLogP of 4.99, 33 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 123749271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).