(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate

C52H48F4N2O18S5-4 — CID 140616053

About (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate

(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate (PubChem CID 140616053) has the molecular formula C52H48F4N2O18S5-4 and a molecular weight of 1225.28 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate
• PubChem CID: 140616053
• Molecular Formula: C52H48F4N2O18S5-4
• Molecular Weight: 1225.28 g/mol
• Exact Mass: 1224.15
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate
• SMILES: COCCN1/C(=C/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)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C52H52F4N2O18S5/c1-51(2)43(57(22-12-8-11-16-45(59)76-50-48(55)37(53)30-38(54)49(50)56)39-19-17-33-35(46(39)51)26-31(78(63,64)65)28-41(33)80(69,70)71)14-9-6-5-7-10-15-44-52(3,21-13-25-77(60,61)62)47-36-27-32(79(66,67)68)29-42(81(72,73)74)34(36)18-20-40(47)58(44)23-24-75-4/h5-7,9-10,14-15,17-20,26-30H,8,11-13,16,21-25H2,1-4H3,(H4-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p-4
• InChIKey: MEHOKYQSMRDORR-UHFFFAOYSA-J
• XLogP: 7.01
• TPSA: 327.78 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.28
LogP ≤ 5	7.01
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)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate?

The IUPAC name of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate (CID 140616053) is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate is COCCN1/C(=C/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)C)C(C)(CCCS(=O)(=O)[O-])c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate?

The InChIKey is MEHOKYQSMRDORR-UHFFFAOYSA-J. The full InChI is InChI=1S/C52H52F4N2O18S5/c1-51(2)43(57(22-12-8-11-16-45(59)76-50-48(55)37(53)30-38(54)49(50)56)39-19-17-33-35(46(39)51)26-31(78(63,64)65)28-41(33)80(69,70)71)14-9-6-5-7-10-15-44-52(3,21-13-25-77(60,61)62)47-36-27-32(79(66,67)68)29-42(81(72,73)74)34(36)18-20-40(47)58(44)23-24-75-4/h5-7,9-10,14-15,17-20,26-30H,8,11-13,16,21-25H2,1-4H3,(H4-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p-4.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate?

(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate has a molecular weight of 1225.28 g/mol, XLogP of 7.01, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-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-6,8-disulfonate is sourced from PubChem (CID 140616053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).