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

C24H32N5O4+ — CID 73021821

IUPAC[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C24H31N5O4/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/h2,4-5,8-9,16-17,19-20,32H,3,6-7,10-15H2,1H3/p+1
InChIKeyBEKPGQHZLZRZET-UHFFFAOYSA-O
MW454.55 g/mol
LogP2.04
Rot. Bonds7

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

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 73021821) 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-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID73021821
Molecular FormulaC24H32N5O4+
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1
InChIInChI=1S/C24H31N5O4/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/h2,4-5,8-9,16-17,19-20,32H,3,6-7,10-15H2,1H3/p+1
InChIKeyBEKPGQHZLZRZET-UHFFFAOYSA-O
XLogP2.04
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 73021821) is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-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-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCCC2)C1.
What is the InChIKey of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is BEKPGQHZLZRZET-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H31N5O4/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/h2,4-5,8-9,16-17,19-20,32H,3,6-7,10-15H2,1H3/p+1.
What are the key properties of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 454.55 g/mol, XLogP of 2.04, 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-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 73021821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).