3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium

C39H54FN4O2+3 — CID 122534714

About 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium

3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 122534714) has the molecular formula C39H54FN4O2+3 and a molecular weight of 629.89 g/mol. Its IUPAC name is 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 122534714
• Molecular Formula: C39H54FN4O2+3
• Molecular Weight: 629.89 g/mol
• Exact Mass: 629.42
• IUPAC Name: 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium
• SMILES: Cc1ccc2c(c1)C(C)(C)/C(=C/C1=C(O)/C(=C/C3=[N+](CCC[N+](C)(C)C)c4ccc(F)cc4C3(C)C)C1=O)N2CCC[N+](C)(C)C
• InChI: InChI=1S/C39H53FN4O2/c1-26-14-16-32-30(22-26)38(2,3)34(41(32)18-12-20-43(6,7)8)24-28-36(45)29(37(28)46)25-35-39(4,5)31-23-27(40)15-17-33(31)42(35)19-13-21-44(9,10)11/h14-17,22-25H,12-13,18-21H2,1-11H3/q+2/p+1
• InChIKey: SHHVSVOUMBWWES-UHFFFAOYSA-O
• XLogP: 6.71
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium (CID 122534714) is 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium is Cc1ccc2c(c1)C(C)(C)/C(=C/C1=C(O)/C(=C/C3=[N+](CCC[N+](C)(C)C)c4ccc(F)cc4C3(C)C)C1=O)N2CCC[N+](C)(C)C.

What is the InChIKey of 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is SHHVSVOUMBWWES-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H53FN4O2/c1-26-14-16-32-30(22-26)38(2,3)34(41(32)18-12-20-43(6,7)8)24-28-36(45)29(37(28)46)25-35-39(4,5)31-23-27(40)15-17-33(31)42(35)19-13-21-44(9,10)11/h14-17,22-25H,12-13,18-21H2,1-11H3/q+2/p+1.

What are the key properties of 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium?

3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 629.89 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[[(3Z)-3-[[5-fluoro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3,5-trimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 122534714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).