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

C40H46N4OS+2 — CID 77106107

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

benzyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium (PubChem CID 77106107) has the molecular formula C40H46N4OS+2 and a molecular weight of 630.90 g/mol. Its IUPAC name is benzyl-[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: benzyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium
• PubChem CID: 77106107
• Molecular Formula: C40H46N4OS+2
• Molecular Weight: 630.90 g/mol
• Exact Mass: 630.34
• IUPAC Name: benzyl-[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)Cc1ccccc1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1
• InChI: InChI=1S/C40H46N4OS/c1-6-24-42(25-15-26-44(3,4)30-31-16-9-7-10-17-31)39-27-32(28-40-41(2)36-20-13-14-21-38(36)46-40)35-23-22-34(45-5)29-37(35)43(39)33-18-11-8-12-19-33/h7-14,16-23,27-29H,6,15,24-26,30H2,1-5H3/q+2
• InChIKey: QAYXLSXSKWXUGW-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 19.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.90
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 benzyl-[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 benzyl-[3-[[7-methoxy-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-propylamino]propyl]-dimethylazanium (CID 77106107) is benzyl-[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 benzyl-[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 benzyl-[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)Cc1ccccc1)c1cc(/C=C2\Sc3ccccc3N2C)c2ccc(OC)cc2[n+]1-c1ccccc1.

What is the InChIKey of benzyl-[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 QAYXLSXSKWXUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N4OS/c1-6-24-42(25-15-26-44(3,4)30-31-16-9-7-10-17-31)39-27-32(28-40-41(2)36-20-13-14-21-38(36)46-40)35-23-22-34(45-5)29-37(35)43(39)33-18-11-8-12-19-33/h7-14,16-23,27-29H,6,15,24-26,30H2,1-5H3/q+2.

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

benzyl-[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 630.90 g/mol, XLogP of 8.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[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 77106107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).