[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C24H26BrN5O4 — CID 89412333

About [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 89412333) has the molecular formula C24H26BrN5O4 and a molecular weight of 528.41 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

• Compound Name: [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• PubChem CID: 89412333
• Molecular Formula: C24H26BrN5O4
• Molecular Weight: 528.41 g/mol
• Exact Mass: 527.12
• IUPAC Name: [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
• SMILES: C[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
• InChI: InChI=1S/C24H25N5O4.BrH/c1-29(15-21(30)28-23-26-16-25-17-27-23)13-12-20(14-29)33-22(31)24(32,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,16-17,20,32H,12-15H2,1H3;1H
• InChIKey: HPGCPJGPHLLDQM-UHFFFAOYSA-N
• XLogP: -1.49
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.41
LogP ≤ 5	-1.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 89412333) is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

What is the SMILES notation for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The canonical SMILES for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is C[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-].

What is the InChIKey of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

The InChIKey is HPGCPJGPHLLDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4.BrH/c1-29(15-21(30)28-23-26-16-25-17-27-23)13-12-20(14-29)33-22(31)24(32,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,16-17,20,32H,12-15H2,1H3;1H.

What are the key properties of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 528.41 g/mol, XLogP of -1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 89412333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).