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

C46H61N3O12S — CID 140828818

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

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate (PubChem CID 140828818) has the molecular formula C46H61N3O12S and a molecular weight of 880.07 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 140828818
• Molecular Formula: C46H61N3O12S
• Molecular Weight: 880.07 g/mol
• Exact Mass: 879.40
• IUPAC Name: (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
• SMILES: COCCOCC[N+](CCOCCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)oc-2c1
• InChI: InChI=1S/C46H61N3O12S/c1-45(2,3)37-31-34(60-40-30-33(15-17-36(37)40)47(22-24-58-28-26-56-6)23-25-59-29-27-57-7)12-11-13-41-46(4,5)38-32-35(62(53,54)55)16-18-39(38)48(41)21-10-8-9-14-44(52)61-49-42(50)19-20-43(49)51/h11-13,15-18,30-32H,8-10,14,19-29H2,1-7H3
• InChIKey: LAKYKMCVDNVVJO-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 177.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.07
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate (CID 140828818) is (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate.

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

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

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

The InChIKey is LAKYKMCVDNVVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61N3O12S/c1-45(2,3)37-31-34(60-40-30-33(15-17-36(37)40)47(22-24-58-28-26-56-6)23-25-59-29-27-57-7)12-11-13-41-46(4,5)38-32-35(62(53,54)55)16-18-39(38)48(41)21-10-8-9-14-44(52)61-49-42(50)19-20-43(49)51/h11-13,15-18,30-32H,8-10,14,19-29H2,1-7H3.

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

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate has a molecular weight of 880.07 g/mol, XLogP of 5.55, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 140828818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).