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

C36H46N4O2S+2 — CID 77105694

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

3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium (PubChem CID 77105694) has the molecular formula C36H46N4O2S+2 and a molecular weight of 598.86 g/mol. Its IUPAC name is 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium
• PubChem CID: 77105694
• Molecular Formula: C36H46N4O2S+2
• Molecular Weight: 598.86 g/mol
• Exact Mass: 598.33
• IUPAC Name: 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium
• SMILES: CCCCN(CCC[N+](C)(C)CCO)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
• InChI: InChI=1S/C36H46N4O2S/c1-6-7-20-38(21-13-22-40(3,4)23-24-41)35-25-28(26-36-37(2)32-16-11-12-17-34(32)43-36)31-19-18-30(42-5)27-33(31)39(35)29-14-9-8-10-15-29/h8-12,14-19,25-27,41H,6-7,13,20-24H2,1-5H3/q+2
• InChIKey: GVRAVSMSYOAYRH-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 39.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.86
LogP ≤ 5	6.73
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-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium?

The IUPAC name of 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium (CID 77105694) is 3-[butyl-[7-methoxy-4-[(Z)-(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-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium?

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

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

The InChIKey is GVRAVSMSYOAYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O2S/c1-6-7-20-38(21-13-22-40(3,4)23-24-41)35-25-28(26-36-37(2)32-16-11-12-17-34(32)43-36)31-19-18-30(42-5)27-33(31)39(35)29-14-9-8-10-15-29/h8-12,14-19,25-27,41H,6-7,13,20-24H2,1-5H3/q+2.

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

3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium has a molecular weight of 598.86 g/mol, XLogP of 6.73, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[butyl-[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl-(2-hydroxyethyl)-dimethylazanium is sourced from PubChem (CID 77105694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).