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

C47H61N3Na2O18S3 — CID 162321155

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

disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 162321155) has the molecular formula C47H61N3Na2O18S3 and a molecular weight of 1098.19 g/mol. Its IUPAC name is disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 162321155
• Molecular Formula: C47H61N3Na2O18S3
• Molecular Weight: 1098.19 g/mol
• Exact Mass: 1097.29
• IUPAC Name: disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCOCCOCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])oc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C47H63N3O18S3.2Na/c1-46(2,3)38-32-35(67-41-31-34(11-13-37(38)41)48(19-8-30-70(57,58)59)20-23-65-26-25-63-5)9-6-10-42-47(4,18-7-29-69(54,55)56)39-33-36(71(60,61)62)12-14-40(39)49(42)21-24-66-28-27-64-22-17-45(53)68-50-43(51)15-16-44(50)52;;/h6,9-14,31-33H,7-8,15-30H2,1-5H3,(H2-,54,55,56,57,58,59,60,61,62);;/q;2*+1/p-2
• InChIKey: NHIKSZXULYPYMD-UHFFFAOYSA-L
• XLogP: -3.00
• TPSA: 291.59 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.19
LogP ≤ 5	-3.00
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 disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 162321155) is disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-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-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCOCCOCCC(=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-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is NHIKSZXULYPYMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C47H63N3O18S3.2Na/c1-46(2,3)38-32-35(67-41-31-34(11-13-37(38)41)48(19-8-30-70(57,58)59)20-23-65-26-25-63-5)9-6-10-42-47(4,18-7-29-69(54,55)56)39-33-36(71(60,61)62)12-14-40(39)49(42)21-24-66-28-27-64-22-17-45(53)68-50-43(51)15-16-44(50)52;;/h6,9-14,31-33H,7-8,15-30H2,1-5H3,(H2-,54,55,56,57,58,59,60,61,62);;/q;2*+1/p-2.

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

disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1098.19 g/mol, XLogP of -3.00, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-2-[(E)-3-[4-tert-butyl-7-[2-(2-methoxyethoxy)ethyl-(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-1-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 162321155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).