2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

C54H56F4N2O22S5-4 — CID 157184628

About 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate

2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (PubChem CID 157184628) has the molecular formula C54H56F4N2O22S5-4 and a molecular weight of 1321.36 g/mol. Its IUPAC name is 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• PubChem CID: 157184628
• Molecular Formula: C54H56F4N2O22S5-4
• Molecular Weight: 1321.36 g/mol
• Exact Mass: 1320.19
• IUPAC Name: 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate
• SMILES: COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCOC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21
• InChI: InChI=1S/C54H60F4N2O22S5/c1-53(2)42(10-9-11-43-54(3,17-20-79-24-25-81-27-26-80-23-22-78-5)46-37-29-33(84(65,66)67)31-41(86(71,72)73)35(37)14-16-39(46)60(43)19-21-77-4)59(38-15-13-34-36(45(38)53)28-32(83(62,63)64)30-40(34)85(68,69)70)18-8-6-7-12-44(61)82-51-47(55)49(57)52(87(74,75)76)50(58)48(51)56/h9-11,13-16,28-31H,6-8,12,17-27H2,1-5H3,(H4-,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76)/p-4
• InChIKey: AOYZQVOXCYBRDX-UHFFFAOYSA-J
• XLogP: 5.56
• TPSA: 364.70 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.36
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The IUPAC name of 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate (CID 157184628) is 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate.

What is the SMILES notation for 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The canonical SMILES for 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is COCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)Oc3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)C)N(CCOC)c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c21.

What is the InChIKey of 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

The InChIKey is AOYZQVOXCYBRDX-UHFFFAOYSA-J. The full InChI is InChI=1S/C54H60F4N2O22S5/c1-53(2)42(10-9-11-43-54(3,17-20-79-24-25-81-27-26-80-23-22-78-5)46-37-29-33(84(65,66)67)31-41(86(71,72)73)35(37)14-16-39(46)60(43)19-21-77-4)59(38-15-13-34-36(45(38)53)28-32(83(62,63)64)30-40(34)85(68,69)70)18-8-6-7-12-44(61)82-51-47(55)49(57)52(87(74,75)76)50(58)48(51)56/h9-11,13-16,28-31H,6-8,12,17-27H2,1-5H3,(H4-,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76)/p-4.

What are the key properties of 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate?

2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate has a molecular weight of 1321.36 g/mol, XLogP of 5.56, 29 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-(2-methoxyethyl)-1-methylbenzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 157184628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).