(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C42H55N3O16S3-2 — CID 140722964

About (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140722964) has the molecular formula C42H55N3O16S3-2 and a molecular weight of 954.11 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140722964
• Molecular Formula: C42H55N3O16S3-2
• Molecular Weight: 954.11 g/mol
• Exact Mass: 953.28
• IUPAC Name: (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCN1/C(=C/C=C/C2[NH+](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/C42H57N3O16S3/c1-41(19-9-27-62(49,50)51)32-28-30(63(52,53)54)14-16-35(32)44(22-24-60-26-25-59-4)36(41)10-8-11-37-42(2,20-23-58-3)33-29-31(64(55,56)57)13-15-34(33)43(37)21-7-5-6-12-40(48)61-45-38(46)17-18-39(45)47/h8,10-11,13-16,28-29,37H,5-7,9,12,17-27H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)/p-2/b11-8+,36-10+
• InChIKey: PHHYACGLCVUEIW-QNKPMTJJSA-L
• XLogP: 2.06
• TPSA: 270.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.11
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140722964) is (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCN1/C(=C/C=C/C2[NH+](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)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is PHHYACGLCVUEIW-QNKPMTJJSA-L. The full InChI is InChI=1S/C42H57N3O16S3/c1-41(19-9-27-62(49,50)51)32-28-30(63(52,53)54)14-16-35(32)44(22-24-60-26-25-59-4)36(41)10-8-11-37-42(2,20-23-58-3)33-29-31(64(55,56)57)13-15-34(33)43(37)21-7-5-6-12-40(48)61-45-38(46)17-18-39(45)47/h8,10-11,13-16,28-29,37H,5-7,9,12,17-27H2,1-4H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)/p-2/b11-8+,36-10+.

What are the key properties of (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 954.11 g/mol, XLogP of 2.06, 24 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-1-[2-(2-methoxyethoxy)ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140722964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).