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

C33H40N4S+2 — CID 154597265

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

ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium (PubChem CID 154597265) has the molecular formula C33H40N4S+2 and a molecular weight of 524.78 g/mol. Its IUPAC name is ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium.

Molecular Properties

• Compound Name: ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium
• PubChem CID: 154597265
• Molecular Formula: C33H40N4S+2
• Molecular Weight: 524.78 g/mol
• Exact Mass: 524.30
• IUPAC Name: ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium
• SMILES: CCN(CCC[N+](C)(C)CC)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C33H40N4S/c1-6-35(22-15-23-37(4,5)7-2)32-24-26(25-33-34(3)30-20-13-14-21-31(30)38-33)28-18-11-12-19-29(28)36(32)27-16-9-8-10-17-27/h8-14,16-21,24-25H,6-7,15,22-23H2,1-5H3/q+2
• InChIKey: CZNCJPKONCGIKC-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 10.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium (CID 154597265) is ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium.

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

The canonical SMILES for ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium is CCN(CCC[N+](C)(C)CC)c1cc(C=C2Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.

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

The InChIKey is CZNCJPKONCGIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4S/c1-6-35(22-15-23-37(4,5)7-2)32-24-26(25-33-34(3)30-20-13-14-21-31(30)38-33)28-18-11-12-19-29(28)36(32)27-16-9-8-10-17-27/h8-14,16-21,24-25H,6-7,15,22-23H2,1-5H3/q+2.

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

ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium has a molecular weight of 524.78 g/mol, XLogP of 6.97, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[3-[ethyl-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 154597265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).