bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride

C24H34Cl4N8O2S2-2 — CID 19008582

About bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride (PubChem CID 19008582) has the molecular formula C24H34Cl4N8O2S2-2 and a molecular weight of 672.54 g/mol. Its IUPAC name is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride.

Molecular Properties

• Compound Name: bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride
• PubChem CID: 19008582
• Molecular Formula: C24H34Cl4N8O2S2-2
• Molecular Weight: 672.54 g/mol
• Exact Mass: 670.10
• IUPAC Name: bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride
• SMILES: Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-].[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/2C12H17N4OS.4ClH/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);4*1H/q2*+1;;;;/p-4
• InChIKey: OPTVUVDJPZZWHV-UHFFFAOYSA-J
• XLogP: -10.77
• TPSA: 151.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.54
LogP ≤ 5	-10.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride?

The IUPAC name of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride (CID 19008582) is bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride.

What is the SMILES notation for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride?

The canonical SMILES for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride is Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-].[Cl-].[Cl-].[Cl-].

What is the InChIKey of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride?

The InChIKey is OPTVUVDJPZZWHV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H17N4OS.4ClH/c2*1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h2*5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);4*1H/q2*+1;;;;/p-4.

What are the key properties of bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride?

bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride has a molecular weight of 672.54 g/mol, XLogP of -10.77, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride is sourced from PubChem (CID 19008582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).