3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid

C46H53F4N2O13S3+ — CID 123291341

About 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid

3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid (PubChem CID 123291341) has the molecular formula C46H53F4N2O13S3+ and a molecular weight of 1014.12 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid
• PubChem CID: 123291341
• Molecular Formula: C46H53F4N2O13S3+
• Molecular Weight: 1014.12 g/mol
• Exact Mass: 1013.26
• IUPAC Name: 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid
• SMILES: COCC[N+]1=C(C=CC=CC=CC=C2N(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/C46H52F4N2O13S3/c1-45(21-13-27-66(54,55)56)33-28-31(67(57,58)59)18-20-38(33)52(24-26-64-4)39(45)14-9-6-5-7-10-15-40-46(2,22-25-63-3)34-29-32(68(60,61)62)17-19-37(34)51(40)23-12-8-11-16-41(53)65-44-42(49)35(47)30-36(48)43(44)50/h5-7,9-10,14-15,17-20,28-30H,8,11-13,16,21-27H2,1-4H3,(H2-,54,55,56,57,58,59,60,61,62)/p+1
• InChIKey: WGVFQDSLXKOGRB-UHFFFAOYSA-O
• XLogP: 7.94
• TPSA: 214.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.12
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid?

The IUPAC name of 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid (CID 123291341) is 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid.

What is the SMILES notation for 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid?

The canonical SMILES for 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid is COCC[N+]1=C(C=CC=CC=CC=C2N(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 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid?

The InChIKey is WGVFQDSLXKOGRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H52F4N2O13S3/c1-45(21-13-27-66(54,55)56)33-28-31(67(57,58)59)18-20-38(33)52(24-26-64-4)39(45)14-9-6-5-7-10-15-40-46(2,22-25-63-3)34-29-32(68(60,61)62)17-19-37(34)51(40)23-12-8-11-16-41(53)65-44-42(49)35(47)30-36(48)43(44)50/h5-7,9-10,14-15,17-20,28-30H,8,11-13,16,21-27H2,1-4H3,(H2-,54,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid?

3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid has a molecular weight of 1014.12 g/mol, XLogP of 7.94, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-1-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]indole-5-sulfonic acid is sourced from PubChem (CID 123291341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).