sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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

C50H68N3NaO17S2 — CID 162335857

About sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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

sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 162335857) has the molecular formula C50H68N3NaO17S2 and a molecular weight of 1070.22 g/mol. Its IUPAC name is sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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: sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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: 162335857
• Molecular Formula: C50H68N3NaO17S2
• Molecular Weight: 1070.22 g/mol
• Exact Mass: 1069.39
• IUPAC Name: sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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: COCCOCCOCC[N+](CCOCCOCCOC)=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.[Na+]
• InChI: InChI=1S/C50H69N3O17S2.Na/c1-49(2,3)41-35-38(69-44-34-37(13-15-40(41)44)51(21-23-65-29-31-67-27-25-63-5)22-24-66-30-32-68-28-26-64-6)10-7-11-45-50(4,19-8-12-48(56)70-53-46(54)17-18-47(53)55)42-36-39(72(60,61)62)14-16-43(42)52(45)20-9-33-71(57,58)59;/h7,10-11,13-16,34-36H,8-9,12,17-33H2,1-6H3,(H-,57,58,59,60,61,62);/q;+1/p-1
• InChIKey: BBLDJSLRGMMOCS-UHFFFAOYSA-M
• XLogP: 1.11
• TPSA: 252.85 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.22
LogP ≤ 5	1.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 162335857) is sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 COCCOCCOCC[N+](CCOCCOCCOC)=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.[Na+].

What is the InChIKey of sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 BBLDJSLRGMMOCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C50H69N3O17S2.Na/c1-49(2,3)41-35-38(69-44-34-37(13-15-40(41)44)51(21-23-65-29-31-67-27-25-63-5)22-24-66-30-32-68-28-26-64-6)10-7-11-45-50(4,19-8-12-48(56)70-53-46(54)17-18-47(53)55)42-36-39(72(60,61)62)14-16-43(42)52(45)20-9-33-71(57,58)59;/h7,10-11,13-16,34-36H,8-9,12,17-33H2,1-6H3,(H-,57,58,59,60,61,62);/q;+1/p-1.

What are the key properties of sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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?

sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 1070.22 g/mol, XLogP of 1.11, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (2E)-2-[(E)-3-[7-[bis[2-[2-(2-methoxyethoxy)ethoxy]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 162335857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).