(2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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

C49H59N3O12S — CID 140696907

About (2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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-methoxyethoxy)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 140696907) has the molecular formula C49H59N3O12S and a molecular weight of 914.09 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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-methoxyethoxy)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: 140696907
• Molecular Formula: C49H59N3O12S
• Molecular Weight: 914.09 g/mol
• Exact Mass: 913.38
• IUPAC Name: (2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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: COCCOCC[N+](CCOCCOC)=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/C49H59N3O12S/c1-35-39(40-20-18-37(33-43(40)63-48(35)36-13-8-6-9-14-36)50(25-27-61-31-29-59-4)26-28-62-32-30-60-5)15-12-16-44-49(2,3)41-34-38(65(56,57)58)19-21-42(41)51(44)24-11-7-10-17-47(55)64-52-45(53)22-23-46(52)54/h6,8-9,12-16,18-21,33-34H,7,10-11,17,22-32H2,1-5H3
• InChIKey: OWICBTFNOXZLMN-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 177.19 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.09
LogP ≤ 5	6.22
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 (2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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-methoxyethoxy)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 140696907) is (2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)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 COCCOCC[N+](CCOCCOC)=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-methoxyethoxy)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 OWICBTFNOXZLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59N3O12S/c1-35-39(40-20-18-37(33-43(40)63-48(35)36-13-8-6-9-14-36)50(25-27-61-31-29-59-4)26-28-62-32-30-60-5)15-12-16-44-49(2,3)41-34-38(65(56,57)58)19-21-42(41)51(44)24-11-7-10-17-47(55)64-52-45(53)22-23-46(52)54/h6,8-9,12-16,18-21,33-34H,7,10-11,17,22-32H2,1-5H3.

What are the key properties of (2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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-methoxyethoxy)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 914.09 g/mol, XLogP of 6.22, 23 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)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 140696907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).