4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium

C47H41N2O2PS+2 — CID 178184169

About 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium

4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium (PubChem CID 178184169) has the molecular formula C47H41N2O2PS+2 and a molecular weight of 728.90 g/mol. Its IUPAC name is 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium
• PubChem CID: 178184169
• Molecular Formula: C47H41N2O2PS+2
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.26
• IUPAC Name: 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium
• SMILES: O=C(O)c1ccc(C[n+]2ccc(C=C3Sc4ccccc4N3CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccccc32)cc1
• InChI: InChI=1S/C47H40N2O2PS/c50-47(51)37-28-26-36(27-29-37)35-48-32-30-38(42-22-10-11-23-43(42)48)34-46-49(44-24-12-13-25-45(44)53-46)31-14-15-33-52(39-16-4-1-5-17-39,40-18-6-2-7-19-40)41-20-8-3-9-21-41/h1-13,16-30,32,34H,14-15,31,33,35H2/q+1/p+1
• InChIKey: ZLZGSLWWEZUSHE-UHFFFAOYSA-O
• XLogP: 9.56
• TPSA: 44.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium?

The IUPAC name of 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium (CID 178184169) is 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium.

What is the SMILES notation for 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium?

The canonical SMILES for 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium is O=C(O)c1ccc(C[n+]2ccc(C=C3Sc4ccccc4N3CCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c3ccccc32)cc1.

What is the InChIKey of 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium?

The InChIKey is ZLZGSLWWEZUSHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H40N2O2PS/c50-47(51)37-28-26-36(27-29-37)35-48-32-30-38(42-22-10-11-23-43(42)48)34-46-49(44-24-12-13-25-45(44)53-46)31-14-15-33-52(39-16-4-1-5-17-39,40-18-6-2-7-19-40)41-20-8-3-9-21-41/h1-13,16-30,32,34H,14-15,31,33,35H2/q+1/p+1.

What are the key properties of 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium?

4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium has a molecular weight of 728.90 g/mol, XLogP of 9.56, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[(4-carboxyphenyl)methyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-triphenylphosphanium is sourced from PubChem (CID 178184169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).