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

C35H44N4O2S+2 — CID 77106105

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

2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium (PubChem CID 77106105) has the molecular formula C35H44N4O2S+2 and a molecular weight of 584.83 g/mol. Its IUPAC name is 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium
• PubChem CID: 77106105
• Molecular Formula: C35H44N4O2S+2
• Molecular Weight: 584.83 g/mol
• Exact Mass: 584.32
• IUPAC Name: 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium
• SMILES: CCCN(CCC[N+](C)(C)CCO)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
• InChI: InChI=1S/C35H44N4O2S/c1-6-19-37(20-12-21-39(3,4)22-23-40)34-24-27(25-35-36(2)31-15-10-11-16-33(31)42-35)30-18-17-29(41-5)26-32(30)38(34)28-13-8-7-9-14-28/h7-11,13-18,24-26,40H,6,12,19-23H2,1-5H3/q+2
• InChIKey: MYBGEUUYIULOCG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 39.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.83
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
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 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium?

The IUPAC name of 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium (CID 77106105) is 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium.

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

The canonical SMILES for 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium is CCCN(CCC[N+](C)(C)CCO)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.

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

The InChIKey is MYBGEUUYIULOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O2S/c1-6-19-37(20-12-21-39(3,4)22-23-40)34-24-27(25-35-36(2)31-15-10-11-16-33(31)42-35)30-18-17-29(41-5)26-32(30)38(34)28-13-8-7-9-14-28/h7-11,13-18,24-26,40H,6,12,19-23H2,1-5H3/q+2.

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

2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium has a molecular weight of 584.83 g/mol, XLogP of 6.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium is sourced from PubChem (CID 77106105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).