2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate

C60H64F4N2O22S5-4 — CID 158901481

About 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate

2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate (PubChem CID 158901481) has the molecular formula C60H64F4N2O22S5-4 and a molecular weight of 1401.49 g/mol. Its IUPAC name is 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate.

Molecular Properties

• Compound Name: 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate
• PubChem CID: 158901481
• Molecular Formula: C60H64F4N2O22S5-4
• Molecular Weight: 1401.49 g/mol
• Exact Mass: 1400.25
• IUPAC Name: 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate
• SMILES: COCCOCCOCCOCCC1(C)C(C=CC=CC=CC=C2N(CCOC)c3cc(S(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])=[N+](CCCCCC(=O)Oc2c(F)c(F)cc(F)c2F)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C60H68F4N2O22S5/c1-59(21-13-33-89(68,69)70)51(66(24-26-83-3)48-38-50(93(80,81)82)41-18-17-39(90(71,72)73)34-43(41)55(48)59)14-9-6-5-7-10-15-52-60(2,22-25-85-29-30-87-32-31-86-28-27-84-4)54-44-35-40(91(74,75)76)36-49(92(77,78)79)42(44)19-20-47(54)65(52)23-12-8-11-16-53(67)88-58-56(63)45(61)37-46(62)57(58)64/h5-7,9-10,14-15,17-20,34-38H,8,11-13,16,21-33H2,1-4H3,(H4-,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p-4
• InChIKey: JFMSRJWFHPKJOB-UHFFFAOYSA-J
• XLogP: 7.08
• TPSA: 364.70 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1401.49
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate?

The IUPAC name of 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate (CID 158901481) is 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate.

What is the SMILES notation for 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate?

The canonical SMILES for 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate is COCCOCCOCCOCCC1(C)C(C=CC=CC=CC=C2N(CCOC)c3cc(S(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4c3C2(C)CCCS(=O)(=O)[O-])=[N+](CCCCCC(=O)Oc2c(F)c(F)cc(F)c2F)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.

What is the InChIKey of 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate?

The InChIKey is JFMSRJWFHPKJOB-UHFFFAOYSA-J. The full InChI is InChI=1S/C60H68F4N2O22S5/c1-59(21-13-33-89(68,69)70)51(66(24-26-83-3)48-38-50(93(80,81)82)41-18-17-39(90(71,72)73)34-43(41)55(48)59)14-9-6-5-7-10-15-52-60(2,22-25-85-29-30-87-32-31-86-28-27-84-4)54-44-35-40(91(74,75)76)36-49(92(77,78)79)42(44)19-20-47(54)65(52)23-12-8-11-16-53(67)88-58-56(63)45(61)37-46(62)57(58)64/h5-7,9-10,14-15,17-20,34-38H,8,11-13,16,21-33H2,1-4H3,(H4-,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82)/p-4.

What are the key properties of 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate?

2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate has a molecular weight of 1401.49 g/mol, XLogP of 7.08, 34 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3-(2-methoxyethyl)-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-5,8-disulfonate is sourced from PubChem (CID 158901481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).