3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

C33H40ClN3O2+2 — CID 172711377

About 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 172711377) has the molecular formula C33H40ClN3O2+2 and a molecular weight of 546.16 g/mol. Its IUPAC name is 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 172711377
• Molecular Formula: C33H40ClN3O2+2
• Molecular Weight: 546.16 g/mol
• Exact Mass: 545.28
• IUPAC Name: 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• SMILES: C[N+]1=C(C=C2C(=O)C(/C=C3/N(CCC[N+](C)(C)C)c4ccc(Cl)cc4C3(C)C)=C2O)C(C)(C)c2ccccc21
• InChI: InChI=1S/C33H39ClN3O2/c1-32(2)24-12-9-10-13-26(24)35(5)28(32)19-22-30(38)23(31(22)39)20-29-33(3,4)25-18-21(34)14-15-27(25)36(29)16-11-17-37(6,7)8/h9-10,12-15,18-20H,11,16-17H2,1-8H3/q+1/p+1
• InChIKey: WUCDZDVUFLXCAQ-UHFFFAOYSA-O
• XLogP: 6.45
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.16
LogP ≤ 5	6.45
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-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (CID 172711377) is 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is C[N+]1=C(C=C2C(=O)C(/C=C3/N(CCC[N+](C)(C)C)c4ccc(Cl)cc4C3(C)C)=C2O)C(C)(C)c2ccccc21.

What is the InChIKey of 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is WUCDZDVUFLXCAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39ClN3O2/c1-32(2)24-12-9-10-13-26(24)35(5)28(32)19-22-30(38)23(31(22)39)20-29-33(3,4)25-18-21(34)14-15-27(25)36(29)16-11-17-37(6,7)8/h9-10,12-15,18-20H,11,16-17H2,1-8H3/q+1/p+1.

What are the key properties of 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 546.16 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-5-chloro-2-[[2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 172711377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).