1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide

C20H22INO4 — CID 118713872

IUPAC1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide
SMILESC[N+]1(CCOc2cc(O)c3c(=O)c4ccccc4oc3c2)CCCC1.[I-]
InChIInChI=1S/C20H21NO4.HI/c1-21(8-4-5-9-21)10-11-24-14-12-16(22)19-18(13-14)25-17-7-3-2-6-15(17)20(19)23;/h2-3,6-7,12-13H,4-5,8-11H2,1H3;1H
InChIKeyXFJJFSQVRFABSC-UHFFFAOYSA-N
MW467.30 g/mol
LogP0.28
Rot. Bonds4

About 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide

1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide (PubChem CID 118713872) has the molecular formula C20H22INO4 and a molecular weight of 467.30 g/mol. Its IUPAC name is 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide.

Molecular Properties

Compound Name1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide
PubChem CID118713872
Molecular FormulaC20H22INO4
Molecular Weight467.30 g/mol
Exact Mass467.06
IUPAC Name1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide
SMILESC[N+]1(CCOc2cc(O)c3c(=O)c4ccccc4oc3c2)CCCC1.[I-]
InChIInChI=1S/C20H21NO4.HI/c1-21(8-4-5-9-21)10-11-24-14-12-16(22)19-18(13-14)25-17-7-3-2-6-15(17)20(19)23;/h2-3,6-7,12-13H,4-5,8-11H2,1H3;1H
InChIKeyXFJJFSQVRFABSC-UHFFFAOYSA-N
XLogP0.28
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluorophenyl)methoxy]-1-hydroxyxanthen-9-one
CID 6226763
1,3-dihydroxyxanthen-9-one
CID 5488193
1-hydroxy-3-[2-hydroxy-3-(2-hydroxyethoxy)propoxy]xanthen-9-one
CID 53305863
N-[4-[5-(1-hydroxy-9-oxoxanthen-3-yl)oxypentylsulfonylamino]phenyl]acetamide
CID 175126976
1,8-dihydroxy-3-(3-hydroxybutoxy)xanthen-9-one
CID 86054399
1,5-dihydroxy-3-methoxyxanthen-9-one
CID 5281651
1-fluoro-3-methoxyxanthen-9-one
CID 155932992
2-(6-chloro-1-hydroxy-9-oxoxanthen-3-yl)oxy-N,N-dimethylacetamide
CID 6226184
(1-hydroxy-9-oxoxanthen-3-yl) (2S)-2-(phenylmethoxycarbonylamino)butanoate
CID 40943653
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
3-hydroxy-1-iodoxanthen-9-one
CID 15499988
5-hydroxy-3-methoxy-7-phenylmethoxy-2-[3,4,5-tris(phenylmethoxy)phenyl]chromen-4-one
CID 142688399

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide?
The IUPAC name of 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide (CID 118713872) is 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide.
What is the SMILES notation for 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide?
The canonical SMILES for 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide is C[N+]1(CCOc2cc(O)c3c(=O)c4ccccc4oc3c2)CCCC1.[I-].
What is the InChIKey of 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide?
The InChIKey is XFJJFSQVRFABSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.HI/c1-21(8-4-5-9-21)10-11-24-14-12-16(22)19-18(13-14)25-17-7-3-2-6-15(17)20(19)23;/h2-3,6-7,12-13H,4-5,8-11H2,1H3;1H.
What are the key properties of 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide?
1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide has a molecular weight of 467.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]xanthen-9-one iodide is sourced from PubChem (CID 118713872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).