4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C44H49ClFN3O4S — CID 71555396

About 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 71555396) has the molecular formula C44H49ClFN3O4S and a molecular weight of 769.41 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 71555396
• Molecular Formula: C44H49ClFN3O4S
• Molecular Weight: 769.41 g/mol
• Exact Mass: 768.31
• IUPAC Name: 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C\C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCCNC(=O)c2ccc([18F])cc2)c2ccccc21
• InChI: InChI=1S/C44H49ClFN3O4S/c1-43(2)35-15-5-7-17-37(35)48(28-9-10-30-54(51,52)53)39(43)25-21-31-13-11-14-32(41(31)45)22-26-40-44(3,4)36-16-6-8-18-38(36)49(40)29-12-27-47-42(50)33-19-23-34(46)24-20-33/h5-8,15-26H,9-14,27-30H2,1-4H3,(H-,47,50,51,52,53)/i46-1
• InChIKey: JTELGNUMPVWZQZ-WKRGABDXSA-N
• XLogP: 9.19
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.41
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 71555396) is 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(Cl)/C(=C\C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCCNC(=O)c2ccc([18F])cc2)c2ccccc21.

What is the InChIKey of 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is JTELGNUMPVWZQZ-WKRGABDXSA-N. The full InChI is InChI=1S/C44H49ClFN3O4S/c1-43(2)35-15-5-7-17-37(35)48(28-9-10-30-54(51,52)53)39(43)25-21-31-13-11-14-32(41(31)45)22-26-40-44(3,4)36-16-6-8-18-38(36)49(40)29-12-27-47-42(50)33-19-23-34(46)24-20-33/h5-8,15-26H,9-14,27-30H2,1-4H3,(H-,47,50,51,52,53)/i46-1.

What are the key properties of 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 769.41 g/mol, XLogP of 9.19, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2Z)-2-[2-chloro-3-[(E)-2-[1-[3-[(4-(18F)fluorobenzoyl)amino]propyl]-3,3-dimethylindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 71555396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).