[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate

C26H27N4O4+ — CID 87197811

IUPAC[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C(C(N)=O)c2cccnn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C26H26N4O4/c1-30(23(24(27)31)22-11-6-14-28-29-22)15-12-17(13-16-30)34-25(32)26(33)20-9-4-2-7-18(20)19-8-3-5-10-21(19)26/h2-11,14,17,23,33H,12-13,15-16H2,1H3,(H-,27,31)/p+1
InChIKeyJZDDHFHVVXAJRX-UHFFFAOYSA-O
MW459.53 g/mol
LogP2.07
Rot. Bonds5

About [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate

[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate (PubChem CID 87197811) has the molecular formula C26H27N4O4+ and a molecular weight of 459.53 g/mol. Its IUPAC name is [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate.

Molecular Properties

Compound Name[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
PubChem CID87197811
Molecular FormulaC26H27N4O4+
Molecular Weight459.53 g/mol
Exact Mass459.20
IUPAC Name[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate
SMILESC[N+]1(C(C(N)=O)c2cccnn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C26H26N4O4/c1-30(23(24(27)31)22-11-6-14-28-29-22)15-12-17(13-16-30)34-25(32)26(33)20-9-4-2-7-18(20)19-8-3-5-10-21(19)26/h2-11,14,17,23,33H,12-13,15-16H2,1H3,(H-,27,31)/p+1
InChIKeyJZDDHFHVVXAJRX-UHFFFAOYSA-O
XLogP2.07
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
The IUPAC name of [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate (CID 87197811) is [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate.
What is the SMILES notation for [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
The canonical SMILES for [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate is C[N+]1(C(C(N)=O)c2cccnn2)CCC(OC(=O)C2(O)c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
The InChIKey is JZDDHFHVVXAJRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O4/c1-30(23(24(27)31)22-11-6-14-28-29-22)15-12-17(13-16-30)34-25(32)26(33)20-9-4-2-7-18(20)19-8-3-5-10-21(19)26/h2-11,14,17,23,33H,12-13,15-16H2,1H3,(H-,27,31)/p+1.
What are the key properties of [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate?
[1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate has a molecular weight of 459.53 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-2-oxo-1-pyridazin-3-ylethyl)-1-methylpiperidin-1-ium-4-yl] 9-hydroxyfluorene-9-carboxylate is sourced from PubChem (CID 87197811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).