4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol

C39H40N3OS+ — CID 164844429

About 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol

4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol (PubChem CID 164844429) has the molecular formula C39H40N3OS+ and a molecular weight of 598.84 g/mol. Its IUPAC name is 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol
• PubChem CID: 164844429
• Molecular Formula: C39H40N3OS+
• Molecular Weight: 598.84 g/mol
• Exact Mass: 598.29
• IUPAC Name: 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol
• SMILES: NCCCC[n+]1c(-c2ccc(-c3ccccc3)cc2)cc(/C=C/C=C2/Sc3ccccc3N2CCCCO)c2ccccc21
• InChI: InChI=1S/C39H40N3OS/c40-25-8-9-26-41-35-17-5-4-16-34(35)33(29-37(41)32-23-21-31(22-24-32)30-13-2-1-3-14-30)15-12-20-39-42(27-10-11-28-43)36-18-6-7-19-38(36)44-39/h1-7,12-24,29,43H,8-11,25-28,40H2/q+1
• InChIKey: HTAFSMNLXOSBPB-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 53.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.84
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

The IUPAC name of 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol (CID 164844429) is 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol.

What is the SMILES notation for 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

The canonical SMILES for 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol is NCCCC[n+]1c(-c2ccc(-c3ccccc3)cc2)cc(/C=C/C=C2/Sc3ccccc3N2CCCCO)c2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

The InChIKey is HTAFSMNLXOSBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N3OS/c40-25-8-9-26-41-35-17-5-4-16-34(35)33(29-37(41)32-23-21-31(22-24-32)30-13-2-1-3-14-30)15-12-20-39-42(27-10-11-28-43)36-18-6-7-19-38(36)44-39/h1-7,12-24,29,43H,8-11,25-28,40H2/q+1.

What are the key properties of 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol?

4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol has a molecular weight of 598.84 g/mol, XLogP of 8.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(E)-3-[1-(4-aminobutyl)-2-(4-phenylphenyl)quinolin-1-ium-4-yl]prop-2-enylidene]-1,3-benzothiazol-3-yl]butan-1-ol is sourced from PubChem (CID 164844429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).