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

C25H26N5O4+ — CID 11532686

IUPAC[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N@@+]1(CC(=O)Nc2ncncn2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H25N5O4/c1-30(14-22(31)29-24-27-15-26-16-28-24)12-6-7-17(13-30)34-23(32)25(33)20-10-4-2-8-18(20)19-9-3-5-11-21(19)25/h2-5,8-11,15-17,33H,6-7,12-14H2,1H3/p+1/t17?,30-/m1/s1
InChIKeyBRVZAQFGVKDZKS-JXBGQCIASA-O
MW460.51 g/mol
LogP1.88
Rot. Bonds5

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

[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 11532686) has the molecular formula C25H26N5O4+ and a molecular weight of 460.51 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID11532686
Molecular FormulaC25H26N5O4+
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N@@+]1(CC(=O)Nc2ncncn2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1
InChIInChI=1S/C25H25N5O4/c1-30(14-22(31)29-24-27-15-26-16-28-24)12-6-7-17(13-30)34-23(32)25(33)20-10-4-2-8-18(20)19-9-3-5-11-21(19)25/h2-5,8-11,15-17,33H,6-7,12-14H2,1H3/p+1/t17?,30-/m1/s1
InChIKeyBRVZAQFGVKDZKS-JXBGQCIASA-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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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [(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) is [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is C[N@@+]1(CC(=O)Nc2ncncn2)CCCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)C1.
What is the InChIKey of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is BRVZAQFGVKDZKS-JXBGQCIASA-O. The full InChI is InChI=1S/C25H25N5O4/c1-30(14-22(31)29-24-27-15-26-16-28-24)12-6-7-17(13-30)34-23(32)25(33)20-10-4-2-8-18(20)19-9-3-5-11-21(19)25/h2-5,8-11,15-17,33H,6-7,12-14H2,1H3/p+1/t17?,30-/m1/s1.
What are the key properties of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate?
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-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 [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 11532686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).