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

C24H24N5O4+ — CID 72989285

IUPAC[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C24H23N5O4/c1-29(13-21(30)28-23-26-14-25-15-27-23)11-10-16(12-29)33-22(31)24(32)19-8-4-2-6-17(19)18-7-3-5-9-20(18)24/h2-9,14-16,32H,10-13H2,1H3/p+1
InChIKeySZTSCLGUPZNMDB-UHFFFAOYSA-O
MW446.49 g/mol
LogP1.49
Rot. Bonds5

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

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 72989285) has the molecular formula C24H24N5O4+ and a molecular weight of 446.49 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID72989285
Molecular FormulaC24H24N5O4+
Molecular Weight446.49 g/mol
Exact Mass446.18
IUPAC Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C24H23N5O4/c1-29(13-21(30)28-23-26-14-25-15-27-23)11-10-16(12-29)33-22(31)24(32)19-8-4-2-6-17(19)18-7-3-5-9-20(18)24/h2-9,14-16,32H,10-13H2,1H3/p+1
InChIKeySZTSCLGUPZNMDB-UHFFFAOYSA-O
XLogP1.49
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.49
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] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (CID 72989285) is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is C[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1.
What is the InChIKey of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is SZTSCLGUPZNMDB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H23N5O4/c1-29(13-21(30)28-23-26-14-25-15-27-23)11-10-16(12-29)33-22(31)24(32)19-8-4-2-6-17(19)18-7-3-5-9-20(18)24/h2-9,14-16,32H,10-13H2,1H3/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] 9-hydroxyfluorene-9-carboxylate?
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 446.49 g/mol, XLogP of 1.49, 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]pyrrolidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 72989285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).