(2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C42H48F4N2O13S3-2 — CID 140722967

About (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140722967) has the molecular formula C42H48F4N2O13S3-2 and a molecular weight of 961.04 g/mol. Its IUPAC name is (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140722967
• Molecular Formula: C42H48F4N2O13S3-2
• Molecular Weight: 961.04 g/mol
• Exact Mass: 960.23
• IUPAC Name: (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCN1/C(=C/C=C/C2[NH+](CCCCCC(=O)Oc3c(F)c(F)cc(F)c3F)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C42H50F4N2O13S3/c1-41(17-9-23-62(50,51)52)29-24-27(63(53,54)55)14-16-34(29)48(20-22-60-4)35(41)10-8-11-36-42(2,18-21-59-3)30-25-28(64(56,57)58)13-15-33(30)47(36)19-7-5-6-12-37(49)61-40-38(45)31(43)26-32(44)39(40)46/h8,10-11,13-16,24-26,36H,5-7,9,12,17-23H2,1-4H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-2/b11-8+,35-10+
• InChIKey: IZUOFJBAYMJIIW-LRWOPBHHSA-L
• XLogP: 4.60
• TPSA: 224.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140722967) is (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCN1/C(=C/C=C/C2[NH+](CCCCCC(=O)Oc3c(F)c(F)cc(F)c3F)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is IZUOFJBAYMJIIW-LRWOPBHHSA-L. The full InChI is InChI=1S/C42H50F4N2O13S3/c1-41(17-9-23-62(50,51)52)29-24-27(63(53,54)55)14-16-34(29)48(20-22-60-4)35(41)10-8-11-36-42(2,18-21-59-3)30-25-28(64(56,57)58)13-15-33(30)47(36)19-7-5-6-12-37(49)61-40-38(45)31(43)26-32(44)39(40)46/h8,10-11,13-16,24-26,36H,5-7,9,12,17-23H2,1-4H3,(H,50,51,52)(H,53,54,55)(H,56,57,58)/p-2/b11-8+,35-10+.

What are the key properties of (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 961.04 g/mol, XLogP of 4.60, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(2-methoxyethyl)-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonato-1,2-dihydroindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140722967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).