(2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate

C56H81N3O19S2 — CID 140696820

About (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate (PubChem CID 140696820) has the molecular formula C56H81N3O19S2 and a molecular weight of 1164.40 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate
• PubChem CID: 140696820
• Molecular Formula: C56H81N3O19S2
• Molecular Weight: 1164.40 g/mol
• Exact Mass: 1163.49
• IUPAC Name: (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCOCC[N+](CCOCCOCCOCCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)O)oc-2c1
• InChI: InChI=1S/C56H81N3O19S2/c1-55(2,3)47-41-44(77-50-40-43(15-17-46(47)50)57(23-25-71-31-33-75-37-35-73-29-27-69-5)24-26-72-32-34-76-38-36-74-30-28-70-6)12-10-13-51-56(4,21-11-39-79(63,64)65)48-42-45(80(66,67)68)16-18-49(48)58(51)22-9-7-8-14-54(62)78-59-52(60)19-20-53(59)61/h10,12-13,15-18,40-42H,7-9,11,14,19-39H2,1-6H3,(H-,63,64,65,66,67,68)
• InChIKey: KPKVZDQAFRDUPM-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 268.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1164.40
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate (CID 140696820) is (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate is COCCOCCOCCOCC[N+](CCOCCOCCOCCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)O)oc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

The InChIKey is KPKVZDQAFRDUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H81N3O19S2/c1-55(2,3)47-41-44(77-50-40-43(15-17-46(47)50)57(23-25-71-31-33-75-37-35-73-29-27-69-5)24-26-72-32-34-76-38-36-74-30-28-70-6)12-10-13-51-56(4,21-11-39-79(63,64)65)48-42-45(80(66,67)68)16-18-49(48)58(51)22-9-7-8-14-54(62)78-59-52(60)19-20-53(59)61/h10,12-13,15-18,40-42H,7-9,11,14,19-39H2,1-6H3,(H-,63,64,65,66,67,68).

What are the key properties of (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate has a molecular weight of 1164.40 g/mol, XLogP of 5.26, 38 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[7-[bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonate is sourced from PubChem (CID 140696820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).