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

C34H42N4O2S+2 — CID 154597270

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

3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 154597270) has the molecular formula C34H42N4O2S+2 and a molecular weight of 570.80 g/mol. Its IUPAC name is 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium
• PubChem CID: 154597270
• Molecular Formula: C34H42N4O2S+2
• Molecular Weight: 570.80 g/mol
• Exact Mass: 570.30
• IUPAC Name: 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium
• SMILES: CCN(CCC[N+](C)(C)CCO)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
• InChI: InChI=1S/C34H42N4O2S/c1-6-36(19-12-20-38(3,4)21-22-39)33-23-26(24-34-35(2)30-15-10-11-16-32(30)41-34)29-18-17-28(40-5)25-31(29)37(33)27-13-8-7-9-14-27/h7-11,13-18,23-25,39H,6,12,19-22H2,1-5H3/q+2
• InChIKey: RYFSROKQILPLGA-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 39.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.80
LogP ≤ 5	5.95
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 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium?

The IUPAC name of 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium (CID 154597270) is 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium.

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

The canonical SMILES for 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium is CCN(CCC[N+](C)(C)CCO)c1cc(C=C2Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.

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

The InChIKey is RYFSROKQILPLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O2S/c1-6-36(19-12-20-38(3,4)21-22-39)33-23-26(24-34-35(2)30-15-10-11-16-32(30)41-34)29-18-17-28(40-5)25-31(29)37(33)27-13-8-7-9-14-27/h7-11,13-18,23-25,39H,6,12,19-22H2,1-5H3/q+2.

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

3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 570.80 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[7-methoxy-4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 154597270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).