[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride

C21H26ClNO4 — CID 11025597

IUPAC[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride
SMILESCc1ccc2oc3cc(OCC(O)C[NH+](C)C(C)C)ccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C21H25NO4.ClH/c1-13(2)22(4)11-15(23)12-25-16-6-7-17-20(10-16)26-19-8-5-14(3)9-18(19)21(17)24;/h5-10,13,15,23H,11-12H2,1-4H3;1H
InChIKeyUAXCYWANNUUFPR-UHFFFAOYSA-N
MW391.90 g/mol
LogP-1.08
Rot. Bonds6

About [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride

[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride (PubChem CID 11025597) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Name[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride
PubChem CID11025597
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride
SMILESCc1ccc2oc3cc(OCC(O)C[NH+](C)C(C)C)ccc3c(=O)c2c1.[Cl-]
InChIInChI=1S/C21H25NO4.ClH/c1-13(2)22(4)11-15(23)12-25-16-6-7-17-20(10-16)26-19-8-5-14(3)9-18(19)21(17)24;/h5-10,13,15,23H,11-12H2,1-4H3;1H
InChIKeyUAXCYWANNUUFPR-UHFFFAOYSA-N
XLogP-1.08
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-hydroxypropoxy)xanthen-9-one
CID 10638254
7-[3-(2,4-dimethylphenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylic acid
CID 13090982
2,6-bis[2-(dimethylamino)ethoxy]xanthen-9-one
CID 57439560
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
2,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 10065831
benzyl-[(2S)-2-hydroxy-3-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propyl]-methylazanium
CID 6991924
[9-oxo-6,7-di(propanoyloxy)xanthen-3-yl] propanoate
CID 56596785
2-ethoxyxanthen-9-one
CID 14150405
7-[(2R)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy]-4-methylchromen-2-one
CID 6991902
7-(2-hydroxy-3-pyrrolidin-1-ium-1-ylpropoxy)-4-methylchromen-2-one
CID 4134889
3-(3-iodopropoxy)xanthen-9-one
CID 10643472
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
CID 57439577

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride?
The IUPAC name of [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride (CID 11025597) is [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride.
What is the SMILES notation for [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride?
The canonical SMILES for [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride is Cc1ccc2oc3cc(OCC(O)C[NH+](C)C(C)C)ccc3c(=O)c2c1.[Cl-].
What is the InChIKey of [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride?
The InChIKey is UAXCYWANNUUFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.ClH/c1-13(2)22(4)11-15(23)12-25-16-6-7-17-20(10-16)26-19-8-5-14(3)9-18(19)21(17)24;/h5-10,13,15,23H,11-12H2,1-4H3;1H.
What are the key properties of [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride?
[2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride has a molecular weight of 391.90 g/mol, XLogP of -1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(7-methyl-9-oxoxanthen-3-yl)oxypropyl]-methyl-propan-2-ylazanium chloride is sourced from PubChem (CID 11025597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).