(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate

C44H48F4N2O13S3-2 — CID 140697259

About (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140697259) has the molecular formula C44H48F4N2O13S3-2 and a molecular weight of 985.06 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140697259
• Molecular Formula: C44H48F4N2O13S3-2
• Molecular Weight: 985.06 g/mol
• Exact Mass: 984.23
• IUPAC Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)Oc3c(F)c(F)cc(F)c3F)oc-2c1
• InChI: InChI=1S/C44H50F4N2O13S3/c1-43(2,3)32-25-29(62-37-24-28(13-15-31(32)37)49(20-21-61-5)18-8-22-64(52,53)54)10-6-11-38-44(4,17-7-12-39(51)63-42-40(47)34(45)27-35(46)41(42)48)33-26-30(66(58,59)60)14-16-36(33)50(38)19-9-23-65(55,56)57/h6,10-11,13-16,24-27H,7-9,12,17-23H2,1-5H3,(H2-,52,53,54,55,56,57,58,59,60)/p-2
• InChIKey: OMZBWJXVLJNJCG-UHFFFAOYSA-L
• XLogP: 5.88
• TPSA: 226.52 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.06
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140697259) is (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate is COCC/[N+](CCCS(=O)(=O)[O-])=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)CCCC(=O)Oc3c(F)c(F)cc(F)c3F)oc-2c1.

What is the InChIKey of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is OMZBWJXVLJNJCG-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H50F4N2O13S3/c1-43(2,3)32-25-29(62-37-24-28(13-15-31(32)37)49(20-21-61-5)18-8-22-64(52,53)54)10-6-11-38-44(4,17-7-12-39(51)63-42-40(47)34(45)27-35(46)41(42)48)33-26-30(66(58,59)60)14-16-36(33)50(38)19-9-23-65(55,56)57/h6,10-11,13-16,24-27H,7-9,12,17-23H2,1-5H3,(H2-,52,53,54,55,56,57,58,59,60)/p-2.

What are the key properties of (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 985.06 g/mol, XLogP of 5.88, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-tert-butyl-7-[2-methoxyethyl(3-sulfonatopropyl)azaniumylidene]chromen-2-yl]prop-2-enylidene]-3-methyl-3-[4-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140697259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).