3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

C49H51F4N2O21S6+ — CID 123851128

About 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid

3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (PubChem CID 123851128) has the molecular formula C49H51F4N2O21S6+ and a molecular weight of 1272.33 g/mol. Its IUPAC name is 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• PubChem CID: 123851128
• Molecular Formula: C49H51F4N2O21S6+
• Molecular Weight: 1272.33 g/mol
• Exact Mass: 1271.12
• IUPAC Name: 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid
• SMILES: CCN1C(=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)CCOC)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C49H50F4N2O21S6/c1-5-54-33-16-14-29-31(23-27(78(60,61)62)25-35(29)80(66,67)68)40(33)48(2,18-10-22-77(57,58)59)37(54)11-9-12-38-49(3,19-21-75-4)41-32-24-28(79(63,64)65)26-36(81(69,70)71)30(32)15-17-34(41)55(38)20-8-6-7-13-39(56)76-46-42(50)44(52)47(82(72,73)74)45(53)43(46)51/h9,11-12,14-17,23-26H,5-8,10,13,18-22H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1
• InChIKey: IQBZGKQFCWXNHY-UHFFFAOYSA-O
• XLogP: 7.25
• TPSA: 368.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1272.33
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

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 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The IUPAC name of 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid (CID 123851128) is 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is CCN1C(=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)CCOC)C(C)(CCCS(=O)(=O)O)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

The InChIKey is IQBZGKQFCWXNHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H50F4N2O21S6/c1-5-54-33-16-14-29-31(23-27(78(60,61)62)25-35(29)80(66,67)68)40(33)48(2,18-10-22-77(57,58)59)37(54)11-9-12-38-49(3,19-21-75-4)41-32-24-28(79(63,64)65)26-36(81(69,70)71)30(32)15-17-34(41)55(38)20-8-6-7-13-39(56)76-46-42(50)44(52)47(82(72,73)74)45(53)43(46)51/h9,11-12,14-17,23-26H,5-8,10,13,18-22H2,1-4H3,(H5-,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74)/p+1.

What are the key properties of 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid?

3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid has a molecular weight of 1272.33 g/mol, XLogP of 7.25, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-[1-(2-methoxyethyl)-1-methyl-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-methyl-1-(3-sulfopropyl)benzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 123851128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).