disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C54H75N3Na2O20S3 — CID 162336867

About disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 162336867) has the molecular formula C54H75N3Na2O20S3 and a molecular weight of 1228.38 g/mol. Its IUPAC name is disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 162336867
• Molecular Formula: C54H75N3Na2O20S3
• Molecular Weight: 1228.38 g/mol
• Exact Mass: 1227.39
• IUPAC Name: disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C54H77N3O20S3.2Na/c1-53(2,3)45-39-42(76-48-38-41(15-17-44(45)48)55(22-11-37-79(64,65)66)24-25-71-28-29-73-32-33-75-35-34-74-31-30-72-27-26-70-5)12-9-13-49-54(4,21-10-36-78(61,62)63)46-40-43(80(67,68)69)16-18-47(46)56(49)23-8-6-7-14-52(60)77-57-50(58)19-20-51(57)59;;/h9,12-13,15-18,38-40H,6-8,10-11,14,19-37H2,1-5H3,(H2-,61,62,63,64,65,66,67,68,69);;/q;2*+1/p-2
• InChIKey: CMDDCICKNIUQTF-UHFFFAOYSA-L
• XLogP: -1.80
• TPSA: 310.05 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1228.38
LogP ≤ 5	-1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 162336867) is disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1.[Na+].[Na+].

What is the InChIKey of disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is CMDDCICKNIUQTF-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H77N3O20S3.2Na/c1-53(2,3)45-39-42(76-48-38-41(15-17-44(45)48)55(22-11-37-79(64,65)66)24-25-71-28-29-73-32-33-75-35-34-74-31-30-72-27-26-70-5)12-9-13-49-54(4,21-10-36-78(61,62)63)46-40-43(80(67,68)69)16-18-47(46)56(49)23-8-6-7-14-52(60)77-57-50(58)19-20-51(57)59;;/h9,12-13,15-18,38-40H,6-8,10-11,14,19-37H2,1-5H3,(H2-,61,62,63,64,65,66,67,68,69);;/q;2*+1/p-2.

What are the key properties of disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1228.38 g/mol, XLogP of -1.80, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 162336867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).