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

C41H48N4O2S+2 — CID 154597288

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

3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium (PubChem CID 154597288) has the molecular formula C41H48N4O2S+2 and a molecular weight of 660.93 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-[(3-methoxyphenyl)methyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
• PubChem CID: 154597288
• Molecular Formula: C41H48N4O2S+2
• Molecular Weight: 660.93 g/mol
• Exact Mass: 660.35
• IUPAC Name: 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium
• SMILES: CCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
• InChI: InChI=1S/C41H48N4O2S/c1-7-23-43(24-14-25-45(3,4)30-31-15-13-18-34(26-31)46-5)40-27-32(28-41-42(2)37-19-11-12-20-39(37)48-41)36-22-21-35(47-6)29-38(36)44(40)33-16-9-8-10-17-33/h8-13,15-22,26-29H,7,14,23-25,30H2,1-6H3/q+2
• InChIKey: VLMAFULNHSSPTF-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 28.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.93
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(3-methoxyphenyl)methyl]-dimethylazanium?

The IUPAC name of 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium (CID 154597288) is 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium.

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-[(3-methoxyphenyl)methyl]-dimethylazanium?

The canonical SMILES for 3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium is CCCN(CCC[N+](C)(C)Cc1cccc(OC)c1)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.

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-[(3-methoxyphenyl)methyl]-dimethylazanium?

The InChIKey is VLMAFULNHSSPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N4O2S/c1-7-23-43(24-14-25-45(3,4)30-31-15-13-18-34(26-31)46-5)40-27-32(28-41-42(2)37-19-11-12-20-39(37)48-41)36-22-21-35(47-6)29-38(36)44(40)33-16-9-8-10-17-33/h8-13,15-22,26-29H,7,14,23-25,30H2,1-6H3/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-[(3-methoxyphenyl)methyl]-dimethylazanium?

3-[[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl-[(3-methoxyphenyl)methyl]-dimethylazanium has a molecular weight of 660.93 g/mol, XLogP of 8.56, 13 rotatable bonds, 0 hydrogen bond donors, and 5 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-[(3-methoxyphenyl)methyl]-dimethylazanium is sourced from PubChem (CID 154597288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).