(2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid

C45H59N2O15S3+ — CID 158440064

About (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid

(2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (PubChem CID 158440064) has the molecular formula C45H59N2O15S3+ and a molecular weight of 964.17 g/mol. Its IUPAC name is (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
• PubChem CID: 158440064
• Molecular Formula: C45H59N2O15S3+
• Molecular Weight: 964.17 g/mol
• Exact Mass: 963.31
• IUPAC Name: (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid
• SMILES: COCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCC(=O)OC3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C45H58N2O15S3/c1-44(23-13-29-63(51,52)53)34-30-32(64(54,55)56)18-20-37(34)47(26-28-61-4)40(44)14-9-8-10-15-41-45(2,24-27-60-3)35-31-33(65(57,58)59)17-19-36(35)46(41)25-12-7-5-6-11-16-42(50)62-43-38(48)21-22-39(43)49/h8-10,14-15,17-20,30-31,43H,5-7,11-13,16,21-29H2,1-4H3,(H2-,51,52,53,54,55,56,57,58,59)/p+1
• InChIKey: HCSDDWBKNWSZQQ-UHFFFAOYSA-O
• XLogP: 5.85
• TPSA: 248.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.17
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The IUPAC name of (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid (CID 158440064) is (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid is COCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCCCC(=O)OC3C(=O)CCC3=O)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 (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

The InChIKey is HCSDDWBKNWSZQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H58N2O15S3/c1-44(23-13-29-63(51,52)53)34-30-32(64(54,55)56)18-20-37(34)47(26-28-61-4)40(44)14-9-8-10-15-41-45(2,24-27-60-3)35-31-33(65(57,58)59)17-19-36(35)46(41)25-12-7-5-6-11-16-42(50)62-43-38(48)21-22-39(43)49/h8-10,14-15,17-20,30-31,43H,5-7,11-13,16,21-29H2,1-4H3,(H2-,51,52,53,54,55,56,57,58,59)/p+1.

What are the key properties of (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid?

(2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid has a molecular weight of 964.17 g/mol, XLogP of 5.85, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[8-(2,5-dioxocyclopentyl)oxy-8-oxooctyl]-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid is sourced from PubChem (CID 158440064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).