4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C47H63ClFN4O7S+ — CID 158030604

About 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 158030604) has the molecular formula C47H63ClFN4O7S+ and a molecular weight of 881.56 g/mol. Its IUPAC name is 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 158030604
• Molecular Formula: C47H63ClFN4O7S+
• Molecular Weight: 881.56 g/mol
• Exact Mass: 880.41
• IUPAC Name: 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NN[C@@H]4CC(CO)[C@@H](O)[C@H](O)C4[18F])c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C47H62ClFN4O7S/c1-46(2)34-17-7-9-19-37(34)52(26-11-5-6-21-41(55)51-50-36-29-33(30-54)44(56)45(57)43(36)49)39(46)24-22-31-15-14-16-32(42(31)48)23-25-40-47(3,4)35-18-8-10-20-38(35)53(40)27-12-13-28-61(58,59)60/h7-10,17-20,22-25,33,36,43-45,50,54,56-57H,5-6,11-16,21,26-30H2,1-4H3,(H-,51,55,58,59,60)/p+1/t33?,36-,43?,44-,45-/m1/s1/i49-1
• InChIKey: WCNQKLUFNWWUHC-DTJCPNAHSA-O
• XLogP: 7.19
• TPSA: 162.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.56
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 158030604) is 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCCC(=O)NN[C@@H]4CC(CO)[C@@H](O)[C@H](O)C4[18F])c4ccccc4C3(C)C)=C2Cl)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is WCNQKLUFNWWUHC-DTJCPNAHSA-O. The full InChI is InChI=1S/C47H62ClFN4O7S/c1-46(2)34-17-7-9-19-37(34)52(26-11-5-6-21-41(55)51-50-36-29-33(30-54)44(56)45(57)43(36)49)39(46)24-22-31-15-14-16-32(42(31)48)23-25-40-47(3,4)35-18-8-10-20-38(35)53(40)27-12-13-28-61(58,59)60/h7-10,17-20,22-25,33,36,43-45,50,54,56-57H,5-6,11-16,21,26-30H2,1-4H3,(H-,51,55,58,59,60)/p+1/t33?,36-,43?,44-,45-/m1/s1/i49-1.

What are the key properties of 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 881.56 g/mol, XLogP of 7.19, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-chloro-3-[2-[1-[6-[2-[(1R,3S,4R)-2-(18F)fluoro-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]hydrazinyl]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 158030604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).