3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine

C23H34N4S2Si2+2 — CID 163408719

About 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine

3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine (PubChem CID 163408719) has the molecular formula C23H34N4S2Si2+2 and a molecular weight of 486.86 g/mol. Its IUPAC name is 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine.

Molecular Properties

• Compound Name: 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine
• PubChem CID: 163408719
• Molecular Formula: C23H34N4S2Si2+2
• Molecular Weight: 486.86 g/mol
• Exact Mass: 486.18
• IUPAC Name: 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine
• SMILES: C[Si](C)(CCC[Si](C)(C)C[n+]1c(N)sc2ccccc21)C[n+]1c(N)sc2ccccc21
• InChI: InChI=1S/C23H32N4S2Si2/c1-30(2,16-26-18-10-5-7-12-20(18)28-22(26)24)14-9-15-31(3,4)17-27-19-11-6-8-13-21(19)29-23(27)25/h5-8,10-13,24-25H,9,14-17H2,1-4H3/p+2
• InChIKey: AGKLMENQIYTOPI-UHFFFAOYSA-P
• XLogP: 5.44
• TPSA: 59.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.86
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine?

The IUPAC name of 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine (CID 163408719) is 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine.

What is the SMILES notation for 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine?

The canonical SMILES for 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine is C[Si](C)(CCC[Si](C)(C)C[n+]1c(N)sc2ccccc21)C[n+]1c(N)sc2ccccc21.

What is the InChIKey of 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine?

The InChIKey is AGKLMENQIYTOPI-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H32N4S2Si2/c1-30(2,16-26-18-10-5-7-12-20(18)28-22(26)24)14-9-15-31(3,4)17-27-19-11-6-8-13-21(19)29-23(27)25/h5-8,10-13,24-25H,9,14-17H2,1-4H3/p+2.

What are the key properties of 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine?

3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine has a molecular weight of 486.86 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(2-amino-1,3-benzothiazol-3-ium-3-yl)methyl-dimethylsilyl]propyl-dimethylsilyl]methyl]-1,3-benzothiazol-3-ium-2-amine is sourced from PubChem (CID 163408719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).