(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate

C42H53N3O15S3 — CID 139310809

About (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate (PubChem CID 139310809) has the molecular formula C42H53N3O15S3 and a molecular weight of 936.09 g/mol. Its IUPAC name is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate
• PubChem CID: 139310809
• Molecular Formula: C42H53N3O15S3
• Molecular Weight: 936.09 g/mol
• Exact Mass: 935.26
• IUPAC Name: (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate
• SMILES: COCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=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/C42H53N3O15S3/c1-41(21-11-27-61(49,50)51)32-28-30(62(52,53)54)16-18-35(32)44(24-26-59-4)36(41)12-7-5-8-13-37-42(2,22-25-58-3)33-29-31(63(55,56)57)15-17-34(33)43(37)23-10-6-9-14-40(48)60-45-38(46)19-20-39(45)47/h5,7-8,12-13,15-18,28-29H,6,9-11,14,19-27H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)
• InChIKey: IDUTXLNOCJLELA-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 254.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.09
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate?

The IUPAC name of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate (CID 139310809) is (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate.

What is the SMILES notation for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate?

The canonical SMILES for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate is COCC[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)ON3C(=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-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate?

The InChIKey is IDUTXLNOCJLELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O15S3/c1-41(21-11-27-61(49,50)51)32-28-30(62(52,53)54)16-18-35(32)44(24-26-59-4)36(41)12-7-5-8-13-37-42(2,22-25-58-3)33-29-31(63(55,56)57)15-17-34(33)43(37)23-10-6-9-14-40(48)60-45-38(46)19-20-39(45)47/h5,7-8,12-13,15-18,28-29H,6,9-11,14,19-27H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57).

What are the key properties of (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate?

(2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate has a molecular weight of 936.09 g/mol, XLogP of 4.49, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-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-sulfonate is sourced from PubChem (CID 139310809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).