6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide

C47H63ClFN4O5+ — CID 162241726

About 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide

6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide (PubChem CID 162241726) has the molecular formula C47H63ClFN4O5+ and a molecular weight of 817.50 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide
• PubChem CID: 162241726
• Molecular Formula: C47H63ClFN4O5+
• Molecular Weight: 817.50 g/mol
• Exact Mass: 816.45
• IUPAC Name: 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)NN[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4[18F])c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C47H62ClFN4O5/c1-6-7-14-28-52-35-21-12-10-19-33(35)46(2,3)38(52)26-24-31-17-16-18-32(41(31)48)25-27-39-47(4,5)34-20-11-13-22-36(34)53(39)29-15-8-9-23-40(55)50-51-45-42(49)44(57)43(56)37(30-54)58-45/h10-13,19-22,24-27,37,42-45,51,54,56-57H,6-9,14-18,23,28-30H2,1-5H3/p+1/t37?,42?,43-,44-,45-/m1/s1/i49-1
• InChIKey: SPEORKJPWRQGNW-BLNYNVHPSA-O
• XLogP: 8.05
• TPSA: 117.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.50
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide?

The IUPAC name of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide (CID 162241726) is 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide.

What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide?

The canonical SMILES for 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide is CCCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/N(CCCCCC(=O)NN[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4[18F])c4ccccc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide?

The InChIKey is SPEORKJPWRQGNW-BLNYNVHPSA-O. The full InChI is InChI=1S/C47H62ClFN4O5/c1-6-7-14-28-52-35-21-12-10-19-33(35)46(2,3)38(52)26-24-31-17-16-18-32(41(31)48)25-27-39-47(4,5)34-20-11-13-22-36(34)53(39)29-15-8-9-23-40(55)50-51-45-42(49)44(57)43(56)37(30-54)58-45/h10-13,19-22,24-27,37,42-45,51,54,56-57H,6-9,14-18,23,28-30H2,1-5H3/p+1/t37?,42?,43-,44-,45-/m1/s1/i49-1.

What are the key properties of 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide?

6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide has a molecular weight of 817.50 g/mol, XLogP of 8.05, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N'-[(2R,4S,5S)-3-(18F)fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]hexanehydrazide is sourced from PubChem (CID 162241726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).