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

C61H83N3O18S — CID 140696928

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

(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate (PubChem CID 140696928) has the molecular formula C61H83N3O18S and a molecular weight of 1178.40 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 140696928
• Molecular Formula: C61H83N3O18S
• Molecular Weight: 1178.40 g/mol
• Exact Mass: 1177.54
• IUPAC Name: (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCC[N+](CCOCCOCCOCCOCCOC)=c1ccc2c(/C=C/C=C3\N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1
• InChI: InChI=1S/C61H83N3O18S/c1-47-51(15-12-16-56-61(2,3)53-46-50(83(68,69)70)19-21-54(53)63(56)24-11-7-10-17-59(67)82-64-57(65)22-23-58(64)66)52-20-18-49(45-55(52)81-60(47)48-13-8-6-9-14-48)62(25-27-73-33-35-77-41-43-79-39-37-75-31-29-71-4)26-28-74-34-36-78-42-44-80-40-38-76-32-30-72-5/h6,8-9,12-16,18-21,45-46H,7,10-11,17,22-44H2,1-5H3
• InChIKey: OGZUTNLNFFINMT-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 232.57 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.40
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
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 (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate (CID 140696928) is (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-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 (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate is COCCOCCOCCOCCOCC[N+](CCOCCOCCOCCOCCOC)=c1ccc2c(/C=C/C=C3\N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)c(C)c(-c3ccccc3)oc-2c1.

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

The InChIKey is OGZUTNLNFFINMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H83N3O18S/c1-47-51(15-12-16-56-61(2,3)53-46-50(83(68,69)70)19-21-54(53)63(56)24-11-7-10-17-59(67)82-64-57(65)22-23-58(64)66)52-20-18-49(45-55(52)81-60(47)48-13-8-6-9-14-48)62(25-27-73-33-35-77-41-43-79-39-37-75-31-29-71-4)26-28-74-34-36-78-42-44-80-40-38-76-32-30-72-5/h6,8-9,12-16,18-21,45-46H,7,10-11,17,22-44H2,1-5H3.

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

(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate has a molecular weight of 1178.40 g/mol, XLogP of 6.32, 41 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]azaniumylidene]-3-methyl-2-phenylchromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 140696928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).