2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

C43H51N3O4 — CID 101394919

About 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate

2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (PubChem CID 101394919) has the molecular formula C43H51N3O4 and a molecular weight of 673.90 g/mol. Its IUPAC name is 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.

Molecular Properties

• Compound Name: 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
• PubChem CID: 101394919
• Molecular Formula: C43H51N3O4
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.39
• IUPAC Name: 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate
• SMILES: CCCCN(CCCC)c1ccc(C2=C([O-])C(=CC3=[N+](CCOC(=O)c4ccc(C5CCCN5C)cc4)c4ccccc4C3(C)C)C2=O)cc1
• InChI: InChI=1S/C43H51N3O4/c1-6-8-25-45(26-9-7-2)33-22-20-31(21-23-33)39-40(47)34(41(39)48)29-38-43(3,4)35-13-10-11-14-37(35)46(38)27-28-50-42(49)32-18-16-30(17-19-32)36-15-12-24-44(36)5/h10-11,13-14,16-23,29,36H,6-9,12,15,24-28H2,1-5H3
• InChIKey: QGQLLEVTSLYWPL-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 75.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.90
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?

The IUPAC name of 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate (CID 101394919) is 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate.

What is the SMILES notation for 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?

The canonical SMILES for 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is CCCCN(CCCC)c1ccc(C2=C([O-])C(=CC3=[N+](CCOC(=O)c4ccc(C5CCCN5C)cc4)c4ccccc4C3(C)C)C2=O)cc1.

What is the InChIKey of 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?

The InChIKey is QGQLLEVTSLYWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N3O4/c1-6-8-25-45(26-9-7-2)33-22-20-31(21-23-33)39-40(47)34(41(39)48)29-38-43(3,4)35-13-10-11-14-37(35)46(38)27-28-50-42(49)32-18-16-30(17-19-32)36-15-12-24-44(36)5/h10-11,13-14,16-23,29,36H,6-9,12,15,24-28H2,1-5H3.

What are the key properties of 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate?

2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate has a molecular weight of 673.90 g/mol, XLogP of 7.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dibutylamino)phenyl]-4-[[3,3-dimethyl-1-[2-[4-(1-methylpyrrolidin-2-yl)benzoyl]oxyethyl]indol-1-ium-2-yl]methylidene]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 101394919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).