dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium

C33H40N4S+2 — CID 154623792

About dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium

dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium (PubChem CID 154623792) has the molecular formula C33H40N4S+2 and a molecular weight of 524.78 g/mol. Its IUPAC name is dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium.

Molecular Properties

• Compound Name: dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
• PubChem CID: 154623792
• Molecular Formula: C33H40N4S+2
• Molecular Weight: 524.78 g/mol
• Exact Mass: 524.30
• IUPAC Name: dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium
• SMILES: CCC[N+](C)(C)CCCN(C)c1cc(/C=C2\Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C33H40N4S/c1-6-22-37(4,5)23-14-21-34(2)32-24-26(25-33-35(3)30-19-12-13-20-31(30)38-33)28-17-10-11-18-29(28)36(32)27-15-8-7-9-16-27/h7-13,15-20,24-25H,6,14,21-23H2,1-5H3/q+2
• InChIKey: WKEGYYGRIWPYFC-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 dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium?

The IUPAC name of dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium (CID 154623792) is dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium.

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

The canonical SMILES for dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium is CCC[N+](C)(C)CCCN(C)c1cc(/C=C2\Sc3ccccc3N2C)c2ccccc2[n+]1-c1ccccc1.

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

The InChIKey is WKEGYYGRIWPYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4S/c1-6-22-37(4,5)23-14-21-34(2)32-24-26(25-33-35(3)30-19-12-13-20-31(30)38-33)28-17-10-11-18-29(28)36(32)27-15-8-7-9-16-27/h7-13,15-20,24-25H,6,14,21-23H2,1-5H3/q+2.

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

dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium 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 dimethyl-[3-[methyl-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]amino]propyl]-propylazanium is sourced from PubChem (CID 154623792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).