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

C24H32N5O4+ — CID 87197945

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

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 87197945) has the molecular formula C24H32N5O4+ and a molecular weight of 454.55 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• PubChem CID: 87197945
• Molecular Formula: C24H32N5O4+
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.24
• IUPAC Name: [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
• SMILES: C[N+]1(CC(=O)Nc2ncncn2)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C24H31N5O4/c1-29(14-21(30)28-23-26-16-25-17-27-23)13-7-12-20(29)15-33-22(31)24(32,19-10-5-6-11-19)18-8-3-2-4-9-18/h2-4,8-9,16-17,19-20,32H,5-7,10-15H2,1H3/p+1
• InChIKey: WKHSLKIEIBAHKW-UHFFFAOYSA-O
• XLogP: 2.04
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	2.04
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-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?

The IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 87197945) is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.

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

The canonical SMILES for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CC(=O)Nc2ncncn2)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCC1.

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

The InChIKey is WKHSLKIEIBAHKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N5O4/c1-29(14-21(30)28-23-26-16-25-17-27-23)13-7-12-20(29)15-33-22(31)24(32,19-10-5-6-11-19)18-8-3-2-4-9-18/h2-4,8-9,16-17,19-20,32H,5-7,10-15H2,1H3/p+1.

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

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 454.55 g/mol, XLogP of 2.04, 8 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-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87197945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).