4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

C61H71F4N5O22S6 — CID 169289371

About 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (PubChem CID 169289371) has the molecular formula C61H71F4N5O22S6 and a molecular weight of 1494.65 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
• PubChem CID: 169289371
• Molecular Formula: C61H71F4N5O22S6
• Molecular Weight: 1494.65 g/mol
• Exact Mass: 1493.29
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4F)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C61H71F4N5O22S6/c1-60(2)43-35-41(97(85,86)87)18-20-46(43)69(27-5-7-31-94(77,78)79)48(60)22-14-38-10-9-11-39(15-23-49-61(3,4)44-36-42(98(88,89)90)19-21-47(44)70(49)28-6-8-32-95(80,81)82)56(38)92-40-16-12-37(13-17-40)34-45(59(73)74)68-51(72)24-29-91-30-26-67-50(71)25-33-93(75,76)57-52(62)54(64)58(96(66,83)84)55(65)53(57)63/h12-23,35-36,45H,5-11,24-34H2,1-4H3,(H8-,66,67,68,71,72,73,74,77,78,79,80,81,82,83,84,85,86,87,88,89,90)/t45-/m0/s1
• InChIKey: KHBISLROJXUEIU-GWHBCOKCSA-N
• XLogP: 5.93
• TPSA: 434.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1494.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	7
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate (CID 169289371) is 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(Oc3ccc(C[C@H](NC(=O)CCOCCNC(=O)CCS(=O)(=O)c4c(F)c(F)c(S(N)(=O)=O)c(F)c4F)C(=O)O)cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

The InChIKey is KHBISLROJXUEIU-GWHBCOKCSA-N. The full InChI is InChI=1S/C61H71F4N5O22S6/c1-60(2)43-35-41(97(85,86)87)18-20-46(43)69(27-5-7-31-94(77,78)79)48(60)22-14-38-10-9-11-39(15-23-49-61(3,4)44-36-42(98(88,89)90)19-21-47(44)70(49)28-6-8-32-95(80,81)82)56(38)92-40-16-12-37(13-17-40)34-45(59(73)74)68-51(72)24-29-91-30-26-67-50(71)25-33-93(75,76)57-52(62)54(64)58(96(66,83)84)55(65)53(57)63/h12-23,35-36,45H,5-11,24-34H2,1-4H3,(H8-,66,67,68,71,72,73,74,77,78,79,80,81,82,83,84,85,86,87,88,89,90)/t45-/m0/s1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate has a molecular weight of 1494.65 g/mol, XLogP of 5.93, 32 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-[4-[(2S)-2-carboxy-2-[3-[2-[3-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)sulfonylpropanoylamino]ethoxy]propanoylamino]ethyl]phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 169289371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).