4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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

C68H85F3N6O21S6 — CID 174139732

About 4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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 174139732) has the molecular formula C68H85F3N6O21S6 and a molecular weight of 1571.84 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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: 174139732
• Molecular Formula: C68H85F3N6O21S6
• Molecular Weight: 1571.84 g/mol
• Exact Mass: 1570.40
• IUPAC Name: 4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)CCCNC(=O)CCS(=O)(=O)c3c(F)c(F)c(S(N)(=O)=O)c(F)c3NC3CCCCCCC3)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C68H85F3N6O21S6/c1-67(2)50-41-48(103(92,93)94)27-29-53(50)76(35-10-12-37-100(84,85)86)55(67)31-23-44-16-14-17-45(24-32-56-68(3,4)51-42-49(104(95,96)97)28-30-54(51)77(56)36-11-13-38-101(87,88)89)63(44)98-47-25-21-43(22-26-47)40-52(66(80)81)75-58(79)20-15-34-73-57(78)33-39-99(82,83)65-60(70)59(69)64(102(72,90)91)61(71)62(65)74-46-18-8-6-5-7-9-19-46/h21-32,41-42,46,52,74H,5-20,33-40H2,1-4H3,(H8-,72,73,75,78,79,80,81,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/t52-/m0/s1
• InChIKey: RHEINCACGSRZMA-MPLRIKRWSA-N
• XLogP: 8.69
• TPSA: 437.62 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.84
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	8
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-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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 174139732) is 4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)=C2Oc2ccc(C[C@H](NC(=O)CCCNC(=O)CCS(=O)(=O)c3c(F)c(F)c(S(N)(=O)=O)c(F)c3NC3CCCCCCC3)C(=O)O)cc2)N(CCCCS(=O)(=O)[O-])c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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 RHEINCACGSRZMA-MPLRIKRWSA-N. The full InChI is InChI=1S/C68H85F3N6O21S6/c1-67(2)50-41-48(103(92,93)94)27-29-53(50)76(35-10-12-37-100(84,85)86)55(67)31-23-44-16-14-17-45(24-32-56-68(3,4)51-42-49(104(95,96)97)28-30-54(51)77(56)36-11-13-38-101(87,88)89)63(44)98-47-25-21-43(22-26-47)40-52(66(80)81)75-58(79)20-15-34-73-57(78)33-39-99(82,83)65-60(70)59(69)64(102(72,90)91)61(71)62(65)74-46-18-8-6-5-7-9-19-46/h21-32,41-42,46,52,74H,5-20,33-40H2,1-4H3,(H8-,72,73,75,78,79,80,81,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/t52-/m0/s1.

What are the key properties of 4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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 1571.84 g/mol, XLogP of 8.69, 32 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[4-[3-[2-(cyclooctylamino)-3,5,6-trifluoro-4-sulfamoylphenyl]sulfonylpropanoylamino]butanoylamino]ethyl]phenoxy]-3-[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 174139732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).