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

C41H44F4N2O12S3-2 — CID 140652418

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

(2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140652418) has the molecular formula C41H44F4N2O12S3-2 and a molecular weight of 929.00 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140652418
• Molecular Formula: C41H44F4N2O12S3-2
• Molecular Weight: 929.00 g/mol
• Exact Mass: 928.20
• IUPAC Name: (2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](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/C41H46F4N2O12S3/c1-5-46-32-16-14-26(61(52,53)54)23-28(32)40(2,18-10-22-60(49,50)51)34(46)11-9-12-35-41(3,19-21-58-4)29-24-27(62(55,56)57)15-17-33(29)47(35)20-8-6-7-13-36(48)59-39-37(44)30(42)25-31(43)38(39)45/h9,11-12,14-17,23-25H,5-8,10,13,18-22H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)/p-2
• InChIKey: CJJBJDASXFEERT-UHFFFAOYSA-L
• XLogP: 6.17
• TPSA: 213.38 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.00
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 140652418) is (2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

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

The canonical SMILES for (2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](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-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is CJJBJDASXFEERT-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H46F4N2O12S3/c1-5-46-32-16-14-26(61(52,53)54)23-28(32)40(2,18-10-22-60(49,50)51)34(46)11-9-12-35-41(3,19-21-58-4)29-24-27(62(55,56)57)15-17-33(29)47(35)20-8-6-7-13-36(48)59-39-37(44)30(42)25-31(43)38(39)45/h9,11-12,14-17,23-25H,5-8,10,13,18-22H2,1-4H3,(H2-,49,50,51,52,53,54,55,56,57)/p-2.

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

(2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 929.00 g/mol, XLogP of 6.17, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(E)-3-[3-(2-methoxyethyl)-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140652418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).