4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol

C32H36N3O3+ — CID 164844437

About 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol

4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol (PubChem CID 164844437) has the molecular formula C32H36N3O3+ and a molecular weight of 510.66 g/mol. Its IUPAC name is 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol
• PubChem CID: 164844437
• Molecular Formula: C32H36N3O3+
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.28
• IUPAC Name: 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol
• SMILES: COc1ccc2c(c1)N(CCCCO)/C(=C\c1cc(-c3ccccc3)[n+](CCCCN)c3ccccc13)O2
• InChI: InChI=1S/C32H36N3O3/c1-37-26-15-16-31-30(23-26)35(19-9-10-20-36)32(38-31)22-25-21-29(24-11-3-2-4-12-24)34(18-8-7-17-33)28-14-6-5-13-27(25)28/h2-6,11-16,21-23,36H,7-10,17-20,33H2,1H3/q+1
• InChIKey: CWPJDDHTMBDVDG-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 71.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol?

The IUPAC name of 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol (CID 164844437) is 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol.

What is the SMILES notation for 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol?

The canonical SMILES for 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol is COc1ccc2c(c1)N(CCCCO)/C(=C\c1cc(-c3ccccc3)[n+](CCCCN)c3ccccc13)O2.

What is the InChIKey of 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol?

The InChIKey is CWPJDDHTMBDVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N3O3/c1-37-26-15-16-31-30(23-26)35(19-9-10-20-36)32(38-31)22-25-21-29(24-11-3-2-4-12-24)34(18-8-7-17-33)28-14-6-5-13-27(25)28/h2-6,11-16,21-23,36H,7-10,17-20,33H2,1H3/q+1.

What are the key properties of 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol?

4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol has a molecular weight of 510.66 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[[1-(4-aminobutyl)-2-phenylquinolin-1-ium-4-yl]methylidene]-5-methoxy-1,3-benzoxazol-3-yl]butan-1-ol is sourced from PubChem (CID 164844437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).