3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium

C34H42N4OSY+2 — CID 157101601

About 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium

3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium (PubChem CID 157101601) has the molecular formula C34H42N4OSY+2 and a molecular weight of 643.71 g/mol. Its IUPAC name is 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium.

Molecular Properties

• Compound Name: 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium
• PubChem CID: 157101601
• Molecular Formula: C34H42N4OSY+2
• Molecular Weight: 643.71 g/mol
• Exact Mass: 643.21
• IUPAC Name: 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium
• SMILES: CCCN(CCC[N+](C)(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.[Y]
• InChI: InChI=1S/C34H42N4OS.Y/c1-7-20-36(21-13-22-38(3,4)5)33-23-26(24-34-35(2)30-16-11-12-17-32(30)40-34)29-19-18-28(39-6)25-31(29)37(33)27-14-9-8-10-15-27;/h8-12,14-19,23-25H,7,13,20-22H2,1-6H3;/q+2
• InChIKey: NJGIZUUEKHYOTL-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 19.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.71
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium?

The IUPAC name of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium (CID 157101601) is 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium.

What is the SMILES notation for 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium?

The canonical SMILES for 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium is CCCN(CCC[N+](C)(C)C)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.[Y].

What is the InChIKey of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium?

The InChIKey is NJGIZUUEKHYOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4OS.Y/c1-7-20-36(21-13-22-38(3,4)5)33-23-26(24-34-35(2)30-16-11-12-17-32(30)40-34)29-19-18-28(39-6)25-31(29)37(33)27-14-9-8-10-15-27;/h8-12,14-19,23-25H,7,13,20-22H2,1-6H3;/q+2;.

What are the key properties of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium?

3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium has a molecular weight of 643.71 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-trimethylazanium;yttrium is sourced from PubChem (CID 157101601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).