2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole

C31H37N2O3S+ — CID 72610057

About 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole

2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole (PubChem CID 72610057) has the molecular formula C31H37N2O3S+ and a molecular weight of 517.72 g/mol. Its IUPAC name is 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole
• PubChem CID: 72610057
• Molecular Formula: C31H37N2O3S+
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole
• SMILES: CCCN1C(=CC=C(C)C=Cc2cc[n+](CCCCOO)c3ccc(C)cc23)Sc2cccc(OC)c21
• InChI: InChI=1S/C31H36N2O3S/c1-5-18-33-30(37-29-10-8-9-28(35-4)31(29)33)16-13-23(2)11-14-25-17-20-32(19-6-7-21-36-34)27-15-12-24(3)22-26(25)27/h8-17,20,22H,5-7,18-19,21H2,1-4H3/p+1
• InChIKey: ZGZCJWRQUMKHFI-UHFFFAOYSA-O
• XLogP: 7.54
• TPSA: 45.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole?

The IUPAC name of 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole (CID 72610057) is 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole.

What is the SMILES notation for 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole?

The canonical SMILES for 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole is CCCN1C(=CC=C(C)C=Cc2cc[n+](CCCCOO)c3ccc(C)cc23)Sc2cccc(OC)c21.

What is the InChIKey of 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole?

The InChIKey is ZGZCJWRQUMKHFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H36N2O3S/c1-5-18-33-30(37-29-10-8-9-28(35-4)31(29)33)16-13-23(2)11-14-25-17-20-32(19-6-7-21-36-34)27-15-12-24(3)22-26(25)27/h8-17,20,22H,5-7,18-19,21H2,1-4H3/p+1.

What are the key properties of 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole?

2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole has a molecular weight of 517.72 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-(4-hydroperoxybutyl)-6-methylquinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-4-methoxy-3-propyl-1,3-benzothiazole is sourced from PubChem (CID 72610057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).