3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide

C19H22BrNO2S — CID 25019374

IUPAC3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide
SMILESC[N+](C)(CCCO)Cc1ccc2sc3ccccc3c(=O)c2c1.[Br-]
InChIInChI=1S/C19H22NO2S.BrH/c1-20(2,10-5-11-21)13-14-8-9-18-16(12-14)19(22)15-6-3-4-7-17(15)23-18;/h3-4,6-9,12,21H,5,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeyHBOFIIPIRQKFLV-UHFFFAOYSA-M
MW408.36 g/mol
LogP0.38
Rot. Bonds5

About 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide

3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide (PubChem CID 25019374) has the molecular formula C19H22BrNO2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide.

Molecular Properties

Compound Name3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide
PubChem CID25019374
Molecular FormulaC19H22BrNO2S
Molecular Weight408.36 g/mol
Exact Mass407.06
IUPAC Name3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide
SMILESC[N+](C)(CCCO)Cc1ccc2sc3ccccc3c(=O)c2c1.[Br-]
InChIInChI=1S/C19H22NO2S.BrH/c1-20(2,10-5-11-21)13-14-8-9-18-16(12-14)19(22)15-6-3-4-7-17(15)23-18;/h3-4,6-9,12,21H,5,10-11,13H2,1-2H3;1H/q+1;/p-1
InChIKeyHBOFIIPIRQKFLV-UHFFFAOYSA-M
XLogP0.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxypropoxy)thioxanthen-9-one
CID 143903572
2-(4-hydroxybutoxy)-3-methylthioxanthen-9-one
CID 167338748
trimethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 25019114
trimethyl-[1-[(9-oxothioxanthen-2-yl)methoxy]propyl]azanium
CID 70864897
triethyl-[2-[(9-oxothioxanthen-2-yl)methoxy]ethyl]azanium iodide
CID 25018858
butyl-[2-hydroxy-3-(9-oxothioxanthen-2-yl)oxypropyl]-dimethylazanium chloride
CID 139891195
diethyl 2-[(9-oxothioxanthen-2-yl)methyl]propanedioate
CID 164913336
2-ethylthiophene;2-ethylthioxanthen-9-one
CID 161247685
cerium;2-propan-2-ylthioxanthen-9-one
CID 174919316
N,N-dimethylethanamine;2-(propan-2-yloxymethyl)thioxanthen-9-one;hydroiodide
CID 173125042
3-butylthioxanthen-9-one
CID 122699511
2-tert-butylthioxanthen-9-one
CID 15593710

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide?
The IUPAC name of 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide (CID 25019374) is 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide.
What is the SMILES notation for 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide?
The canonical SMILES for 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide is C[N+](C)(CCCO)Cc1ccc2sc3ccccc3c(=O)c2c1.[Br-].
What is the InChIKey of 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide?
The InChIKey is HBOFIIPIRQKFLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22NO2S.BrH/c1-20(2,10-5-11-21)13-14-8-9-18-16(12-14)19(22)15-6-3-4-7-17(15)23-18;/h3-4,6-9,12,21H,5,10-11,13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide?
3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide has a molecular weight of 408.36 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl-dimethyl-[(9-oxothioxanthen-2-yl)methyl]azanium bromide is sourced from PubChem (CID 25019374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).