1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid

C44H56N3O15S3+ — CID 123899160

About 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid (PubChem CID 123899160) has the molecular formula C44H56N3O15S3+ and a molecular weight of 963.14 g/mol. Its IUPAC name is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid
• PubChem CID: 123899160
• Molecular Formula: C44H56N3O15S3+
• Molecular Weight: 963.14 g/mol
• Exact Mass: 962.29
• IUPAC Name: 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid
• SMILES: COCC[N+]1=C(C=CC=CC=CC=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/C44H55N3O15S3/c1-43(23-13-29-63(51,52)53)34-30-32(64(54,55)56)18-20-37(34)46(26-28-61-4)38(43)14-9-6-5-7-10-15-39-44(2,24-27-60-3)35-31-33(65(57,58)59)17-19-36(35)45(39)25-12-8-11-16-42(50)62-47-40(48)21-22-41(47)49/h5-7,9-10,14-15,17-22,30-31H,8,11-13,16,23-29H2,1-4H3,(H4-,48,49,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: IUTFJYCNXKJRCN-UHFFFAOYSA-O
• XLogP: 5.65
• TPSA: 259.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.14
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid?

The IUPAC name of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid (CID 123899160) is 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid.

What is the SMILES notation for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid?

The canonical SMILES for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid is COCC[N+]1=C(C=CC=CC=CC=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]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid?

The InChIKey is IUTFJYCNXKJRCN-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H55N3O15S3/c1-43(23-13-29-63(51,52)53)34-30-32(64(54,55)56)18-20-37(34)46(26-28-61-4)38(43)14-9-6-5-7-10-15-39-44(2,24-27-60-3)35-31-33(65(57,58)59)17-19-36(35)45(39)25-12-8-11-16-42(50)62-47-40(48)21-22-41(47)49/h5-7,9-10,14-15,17-22,30-31H,8,11-13,16,23-29H2,1-4H3,(H4-,48,49,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid?

1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 963.14 g/mol, XLogP of 5.65, 23 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 123899160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).