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

C39H45N3Na2O16S3 — CID 162334692

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

disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 162334692) has the molecular formula C39H45N3Na2O16S3 and a molecular weight of 953.97 g/mol. Its IUPAC name is disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 162334692
• Molecular Formula: C39H45N3Na2O16S3
• Molecular Weight: 953.97 g/mol
• Exact Mass: 953.18
• IUPAC Name: disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(/C=C/C=C3/N(CCOCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])ccoc-2c1.[Na+].[Na+]
• InChI: InChI=1S/C39H47N3O16S3.2Na/c1-39(16-4-24-59(46,47)48)32-27-30(61(52,53)54)9-11-33(32)41(19-23-56-20-15-38(45)58-42-36(43)12-13-37(42)44)35(39)7-3-6-28-14-21-57-34-26-29(8-10-31(28)34)40(18-22-55-2)17-5-25-60(49,50)51;;/h3,6-11,14,21,26-27H,4-5,12-13,15-20,22-25H2,1-2H3,(H2-,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2
• InChIKey: QLVNXTMFZBKXEQ-UHFFFAOYSA-L
• XLogP: -4.34
• TPSA: 273.13 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.97
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 162334692) is disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

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

The canonical SMILES for disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(/C=C/C=C3/N(CCOCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCS(=O)(=O)[O-])ccoc-2c1.[Na+].[Na+].

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

The InChIKey is QLVNXTMFZBKXEQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H47N3O16S3.2Na/c1-39(16-4-24-59(46,47)48)32-27-30(61(52,53)54)9-11-33(32)41(19-23-56-20-15-38(45)58-42-36(43)12-13-37(42)44)35(39)7-3-6-28-14-21-57-34-26-29(8-10-31(28)34)40(18-22-55-2)17-5-25-60(49,50)51;;/h3,6-11,14,21,26-27H,4-5,12-13,15-20,22-25H2,1-2H3,(H2-,46,47,48,49,50,51,52,53,54);;/q;2*+1/p-2.

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

disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 953.97 g/mol, XLogP of -4.34, 21 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-1-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethyl]-2-[(E)-3-[7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-4-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 162334692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).