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

C46H60N3O15S2- — CID 140697338

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

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140697338) has the molecular formula C46H60N3O15S2- and a molecular weight of 959.13 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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140697338
• Molecular Formula: C46H60N3O15S2-
• Molecular Weight: 959.13 g/mol
• Exact Mass: 958.35
• IUPAC Name: (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCC[N+](CCOCCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)oc-2c1
• InChI: InChI=1S/C46H61N3O15S2/c1-45(2,3)37-31-34(63-40-30-33(13-15-36(37)40)47(21-23-61-27-25-59-5)22-24-62-28-26-60-6)10-7-11-41-46(4,19-8-12-44(52)64-49-42(50)17-18-43(49)51)38-32-35(66(56,57)58)14-16-39(38)48(41)20-9-29-65(53,54)55/h7,10-11,13-16,30-32H,8-9,12,17-29H2,1-6H3,(H-,53,54,55,56,57,58)/p-1
• InChIKey: SQRMYOULBYAURC-UHFFFAOYSA-M
• XLogP: 4.07
• TPSA: 234.39 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.13
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140697338) is (2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCC[N+](CCOCCOC)=c1ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is SQRMYOULBYAURC-UHFFFAOYSA-M. The full InChI is InChI=1S/C46H61N3O15S2/c1-45(2,3)37-31-34(63-40-30-33(13-15-36(37)40)47(21-23-61-27-25-59-5)22-24-62-28-26-60-6)10-7-11-41-46(4,19-8-12-44(52)64-49-42(50)17-18-43(49)51)38-32-35(66(56,57)58)14-16-39(38)48(41)20-9-29-65(53,54)55/h7,10-11,13-16,30-32H,8-9,12,17-29H2,1-6H3,(H-,53,54,55,56,57,58)/p-1.

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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[7-[bis[2-(2-methoxyethoxy)ethyl]azaniumylidene]-4-tert-butylchromen-2-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 959.13 g/mol, XLogP of 4.07, 24 rotatable bonds, 0 hydrogen bond donors, and 16 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]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140697338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).