(2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)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

C52H47F4N2O21S6-5 — CID 134508541

About (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)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-tetrafluoro-4-sulfonatophenoxy)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 134508541) has the molecular formula C52H47F4N2O21S6-5 and a molecular weight of 1304.33 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)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-tetrafluoro-4-sulfonatophenoxy)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: 134508541
• Molecular Formula: C52H47F4N2O21S6-5
• Molecular Weight: 1304.33 g/mol
• Exact Mass: 1303.10
• IUPAC Name: (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)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)c(S(=O)(=O)[O-])c(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/C52H52F4N2O21S6/c1-51(2)40(14-9-6-5-7-10-15-41-52(3,21-13-25-80(60,61)62)44-35-27-31(82(66,67)68)29-39(84(72,73)74)33(35)18-20-37(44)58(41)23-24-78-4)57(36-19-17-32-34(43(36)51)26-30(81(63,64)65)28-38(32)83(69,70)71)22-12-8-11-16-42(59)79-49-45(53)47(55)50(85(75,76)77)48(56)46(49)54/h5-7,9-10,14-15,17-20,26-29H,8,11-13,16,21-25H2,1-4H3,(H5-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p-5
• InChIKey: KXZJGPUTNCNWEO-UHFFFAOYSA-I
• XLogP: 5.91
• TPSA: 384.98 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1304.33
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

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-tetrafluoro-4-sulfonatophenoxy)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-tetrafluoro-4-sulfonatophenoxy)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 134508541) is (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)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-tetrafluoro-4-sulfonatophenoxy)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-tetrafluoro-4-sulfonatophenoxy)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)c(S(=O)(=O)[O-])c(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-tetrafluoro-4-sulfonatophenoxy)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 KXZJGPUTNCNWEO-UHFFFAOYSA-I. The full InChI is InChI=1S/C52H52F4N2O21S6/c1-51(2)40(14-9-6-5-7-10-15-41-52(3,21-13-25-80(60,61)62)44-35-27-31(82(66,67)68)29-39(84(72,73)74)33(35)18-20-37(44)58(41)23-24-78-4)57(36-19-17-32-34(43(36)51)26-30(81(63,64)65)28-38(32)83(69,70)71)22-12-8-11-16-42(59)79-49-45(53)47(55)50(85(75,76)77)48(56)46(49)54/h5-7,9-10,14-15,17-20,26-29H,8,11-13,16,21-25H2,1-4H3,(H5-,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77)/p-5.

What are the key properties of (2E)-2-[(2E,4E,6E)-7-[1,1-dimethyl-3-[6-oxo-6-(2,3,5,6-tetrafluoro-4-sulfonatophenoxy)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-tetrafluoro-4-sulfonatophenoxy)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 1304.33 g/mol, XLogP of 5.91, 23 rotatable bonds, 0 hydrogen bond donors, and 22 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-tetrafluoro-4-sulfonatophenoxy)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 134508541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).