4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol

C33H35N2O2S+ — CID 167604342

About 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol

4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol (PubChem CID 167604342) has the molecular formula C33H35N2O2S+ and a molecular weight of 523.72 g/mol. Its IUPAC name is 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol
• PubChem CID: 167604342
• Molecular Formula: C33H35N2O2S+
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.24
• IUPAC Name: 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol
• SMILES: OCCCCN1C(=CC=CC=Cc2cc[n+](CCCCO)c3ccccc23)Sc2c1ccc1ccccc21
• InChI: InChI=1S/C33H35N2O2S/c36-24-10-8-21-34-23-20-27(28-14-6-7-16-30(28)34)12-2-1-3-17-32-35(22-9-11-25-37)31-19-18-26-13-4-5-15-29(26)33(31)38-32/h1-7,12-20,23,36-37H,8-11,21-22,24-25H2/q+1
• InChIKey: KEGHUMBKUNRVEA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 47.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	6.85
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol?

The IUPAC name of 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol (CID 167604342) is 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol.

What is the SMILES notation for 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol?

The canonical SMILES for 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol is OCCCCN1C(=CC=CC=Cc2cc[n+](CCCCO)c3ccccc23)Sc2c1ccc1ccccc21.

What is the InChIKey of 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol?

The InChIKey is KEGHUMBKUNRVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N2O2S/c36-24-10-8-21-34-23-20-27(28-14-6-7-16-30(28)34)12-2-1-3-17-32-35(22-9-11-25-37)31-19-18-26-13-4-5-15-29(26)33(31)38-32/h1-7,12-20,23,36-37H,8-11,21-22,24-25H2/q+1.

What are the key properties of 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol?

4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol has a molecular weight of 523.72 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-[1-(4-hydroxybutyl)quinolin-1-ium-4-yl]penta-2,4-dienylidene]benzo[g][1,3]benzothiazol-3-yl]butan-1-ol is sourced from PubChem (CID 167604342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).