(2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C46H49F4IN2O16S4-4 — CID 163586102

About (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 163586102) has the molecular formula C46H49F4IN2O16S4-4 and a molecular weight of 1217.06 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 163586102
• Molecular Formula: C46H49F4IN2O16S4-4
• Molecular Weight: 1217.06 g/mol
• Exact Mass: 1216.10
• IUPAC Name: (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCN1/C(=C/C=C/C=C/C=C/C(=N/CCCCCC(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C(C)(CCOC)c2cc(S(=O)(=O)[O-])ccc2I)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C46H53F4IN2O16S4/c1-45(22-25-67-3,32-28-30(71(58,59)60)17-19-34(32)51)36(52-23-12-8-11-16-38(54)69-43-39(47)41(49)44(73(64,65)66)42(50)40(43)48)14-9-6-5-7-10-15-37-46(2,21-13-27-70(55,56)57)33-29-31(72(61,62)63)18-20-35(33)53(37)24-26-68-4/h5-7,9-10,14-15,17-20,28-29H,8,11-13,16,21-27H2,1-4H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/p-4/b6-5+,10-7+,14-9+,37-15+,52-36-
• InChIKey: GLPKXKMFWBZDPC-ZFBLQGQLSA-J
• XLogP: 6.76
• TPSA: 289.16 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1217.06
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 163586102) is (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCN1/C(=C/C=C/C=C/C=C/C(=N/CCCCCC(=O)Oc2c(F)c(F)c(S(=O)(=O)[O-])c(F)c2F)C(C)(CCOC)c2cc(S(=O)(=O)[O-])ccc2I)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is GLPKXKMFWBZDPC-ZFBLQGQLSA-J. The full InChI is InChI=1S/C46H53F4IN2O16S4/c1-45(22-25-67-3,32-28-30(71(58,59)60)17-19-34(32)51)36(52-23-12-8-11-16-38(54)69-43-39(47)41(49)44(73(64,65)66)42(50)40(43)48)14-9-6-5-7-10-15-37-46(2,21-13-27-70(55,56)57)33-29-31(72(61,62)63)18-20-35(33)53(37)24-26-68-4/h5-7,9-10,14-15,17-20,28-29H,8,11-13,16,21-27H2,1-4H3,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)/p-4/b6-5+,10-7+,14-9+,37-15+,52-36-.

What are the key properties of (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1217.06 g/mol, XLogP of 6.76, 26 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-9-(2-iodo-5-sulfonatophenyl)-11-methoxy-9-methyl-8-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]iminoundeca-2,4,6-trienylidene]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 163586102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).