3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium

C34H41N3OS+2 — CID 68844564

About 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium

3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium (PubChem CID 68844564) has the molecular formula C34H41N3OS+2 and a molecular weight of 539.79 g/mol. Its IUPAC name is 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium
• PubChem CID: 68844564
• Molecular Formula: C34H41N3OS+2
• Molecular Weight: 539.79 g/mol
• Exact Mass: 539.30
• IUPAC Name: 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium
• SMILES: CCCCc1cc(C=C2Sc3ccccc3N2C)c2ccc(OCCC[N+](C)(C)C)cc2[n+]1-c1ccccc1
• InChI: InChI=1S/C34H41N3OS/c1-6-7-14-28-23-26(24-34-35(2)31-17-11-12-18-33(31)39-34)30-20-19-29(38-22-13-21-37(3,4)5)25-32(30)36(28)27-15-9-8-10-16-27/h8-12,15-20,23-25H,6-7,13-14,21-22H2,1-5H3/q+2
• InChIKey: XYGDHNVTBRLBKI-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium?

The IUPAC name of 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium (CID 68844564) is 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium.

What is the SMILES notation for 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium?

The canonical SMILES for 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium is CCCCc1cc(C=C2Sc3ccccc3N2C)c2ccc(OCCC[N+](C)(C)C)cc2[n+]1-c1ccccc1.

What is the InChIKey of 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium?

The InChIKey is XYGDHNVTBRLBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3OS/c1-6-7-14-28-23-26(24-34-35(2)31-17-11-12-18-33(31)39-34)30-20-19-29(38-22-13-21-37(3,4)5)25-32(30)36(28)27-15-9-8-10-16-27/h8-12,15-20,23-25H,6-7,13-14,21-22H2,1-5H3/q+2.

What are the key properties of 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium?

3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium has a molecular weight of 539.79 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-butyl-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-7-yl]oxypropyl-trimethylazanium is sourced from PubChem (CID 68844564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).