2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid

C54H61F4N2O22S5+ — CID 123889833

About 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid

2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid (PubChem CID 123889833) has the molecular formula C54H61F4N2O22S5+ and a molecular weight of 1326.40 g/mol. Its IUPAC name is 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid
• PubChem CID: 123889833
• Molecular Formula: C54H61F4N2O22S5+
• Molecular Weight: 1326.40 g/mol
• Exact Mass: 1325.23
• IUPAC Name: 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid
• 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+1
• InChIKey: AOYZQVOXCYBRDX-UHFFFAOYSA-O
• XLogP: 7.28
• TPSA: 350.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.40
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid?

The IUPAC name of 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid (CID 123889833) is 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid.

What is the SMILES notation for 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid?

The canonical SMILES for 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid 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-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid?

The InChIKey is AOYZQVOXCYBRDX-UHFFFAOYSA-O. 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+1.

What are the key properties of 2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid?

2-[3-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid has a molecular weight of 1326.40 g/mol, XLogP of 7.28, 29 rotatable bonds, 5 hydrogen bond donors, and 18 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-sulfophenoxy)hexyl]-6,8-disulfobenzo[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-disulfonic acid is sourced from PubChem (CID 123889833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).