(2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

C51H48F4N2O18S5-4 — CID 140616140

About (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate

(2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (PubChem CID 140616140) has the molecular formula C51H48F4N2O18S5-4 and a molecular weight of 1213.27 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• PubChem CID: 140616140
• Molecular Formula: C51H48F4N2O18S5-4
• Molecular Weight: 1213.27 g/mol
• Exact Mass: 1212.15
• IUPAC Name: (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)Oc3c(F)c(F)cc(F)c3F)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C51H52F4N2O18S5/c1-5-56-38-18-16-32-34(25-30(77(62,63)64)27-40(32)79(68,69)70)45(38)50(2,20-12-24-76(59,60)61)42(56)13-8-6-9-14-43-51(3,21-23-74-4)46-35-26-31(78(65,66)67)28-41(80(71,72)73)33(35)17-19-39(46)57(43)22-11-7-10-15-44(58)75-49-47(54)36(52)29-37(53)48(49)55/h6,8-9,13-14,16-19,25-29H,5,7,10-12,15,20-24H2,1-4H3,(H4-,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p-4
• InChIKey: GLSIDTGGOKRSAP-UHFFFAOYSA-J
• XLogP: 6.84
• TPSA: 327.78 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.27
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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 (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate?

The IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate (CID 140616140) is (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate.

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

The canonical SMILES for (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)Oc3c(F)c(F)cc(F)c3F)c3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

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

The InChIKey is GLSIDTGGOKRSAP-UHFFFAOYSA-J. The full InChI is InChI=1S/C51H52F4N2O18S5/c1-5-56-38-18-16-32-34(25-30(77(62,63)64)27-40(32)79(68,69)70)45(38)50(2,20-12-24-76(59,60)61)42(56)13-8-6-9-14-43-51(3,21-23-74-4)46-35-26-31(78(65,66)67)28-41(80(71,72)73)33(35)17-19-39(46)57(43)22-11-7-10-15-44(58)75-49-47(54)36(52)29-37(53)48(49)55/h6,8-9,13-14,16-19,25-29H,5,7,10-12,15,20-24H2,1-4H3,(H4-,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p-4.

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

(2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate has a molecular weight of 1213.27 g/mol, XLogP of 6.84, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(2E,4E)-5-[1-(2-methoxyethyl)-1-methyl-3-[6-oxo-6-(2,3,5,6-tetrafluorophenoxy)hexyl]-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methyl-1-(3-sulfonatopropyl)benzo[e]indole-6,8-disulfonate is sourced from PubChem (CID 140616140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).