[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate

C25H26N5O4+ — CID 87198023

IUPAC[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C25H25N5O4/c1-30(14-22(31)29-24-27-15-26-16-28-24)12-10-17(11-13-30)34-23(32)25(33)20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-9,15-17,33H,10-14H2,1H3/p+1
InChIKeyCHMFZRBELWPONQ-UHFFFAOYSA-O
MW460.51 g/mol
LogP1.88
Rot. Bonds5

About [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 87198023) has the molecular formula C25H26N5O4+ and a molecular weight of 460.51 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID87198023
Molecular FormulaC25H26N5O4+
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C25H25N5O4/c1-30(14-22(31)29-24-27-15-26-16-28-24)12-10-17(11-13-30)34-23(32)25(33)20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-9,15-17,33H,10-14H2,1H3/p+1
InChIKeyCHMFZRBELWPONQ-UHFFFAOYSA-O
XLogP1.88
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 51.88
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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Related Compounds

[1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 87437435
[(3R)-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 87437433
[(3R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11510582
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11532686
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11597658
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11662745
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11712329
[1-Methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 72989285
[1-Methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 72997308
[1-Methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 72999738
[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
[1-Methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 73024294

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate (CID 87198023) is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate is C[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is CHMFZRBELWPONQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25N5O4/c1-30(14-22(31)29-24-27-15-26-16-28-24)12-10-17(11-13-30)34-23(32)25(33)20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-9,15-17,33H,10-14H2,1H3/p+1.
What are the key properties of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 1.88, 5 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]piperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 87198023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).