3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride

C18H23ClN2O3S — CID 129318740

IUPAC3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride
SMILESCC(CN1c2ccccc2S(=O)(=O)c2ccccc21)C[N+](C)(C)[O-].Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-14(13-20(2,3)21)12-19-15-8-4-6-10-17(15)24(22,23)18-11-7-5-9-16(18)19;/h4-11,14H,12-13H2,1-3H3;1H
InChIKeyFZRSJCQADAWVAB-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.60
Rot. Bonds4

About 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride

3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride (PubChem CID 129318740) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride.

Molecular Properties

Compound Name3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride
PubChem CID129318740
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride
SMILESCC(CN1c2ccccc2S(=O)(=O)c2ccccc21)C[N+](C)(C)[O-].Cl
InChIInChI=1S/C18H22N2O3S.ClH/c1-14(13-20(2,3)21)12-19-15-8-4-6-10-17(15)24(22,23)18-11-7-5-9-16(18)19;/h4-11,14H,12-13H2,1-3H3;1H
InChIKeyFZRSJCQADAWVAB-UHFFFAOYSA-N
XLogP3.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(2-methoxy-5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine;hydrochloride
CID 129318321
bis[2-(5,5-dioxophenothiazin-10-yl)ethyl]-dimethylsilane
CID 59413635
1-bromo-10-ethylphenothiazine 5,5-dioxide
CID 174917931
3-(2-chloro-5,5-dioxophenothiazin-10-yl)propyl-trimethylazanium bromide
CID 67713021
4-(3-bromo-2-methylpropyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 107342651
1,1-dioxo-3-[(2-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
CID 18884351
N,N-diethyl-2-(1,5,5-trioxo-2H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide
CID 3079888
dimethyl-(2-methyl-3-phenothiazin-10-ylpropyl)-[(4-nitrophenyl)methyl]azanium
CID 16729213
trimethyl-[1-(5-oxophenothiazin-10-yl)propan-2-yl]azanium iodide
CID 11744051
N,N-diethyl-2-(4,5,5-trioxo-3H-pyridazino[4,5-b][1,4]benzothiazin-10-yl)ethanamine oxide
CID 3074411
ethane;3-methyl-1,1-dioxo-1,3-benzothiazol-2-one
CID 91272415
2-(5,5-dioxophenothiazin-10-yl)-N-(3-methylphenyl)acetamide
CID 20944783

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride?
The IUPAC name of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride (CID 129318740) is 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride.
What is the SMILES notation for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride?
The canonical SMILES for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride is CC(CN1c2ccccc2S(=O)(=O)c2ccccc21)C[N+](C)(C)[O-].Cl.
What is the InChIKey of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride?
The InChIKey is FZRSJCQADAWVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S.ClH/c1-14(13-20(2,3)21)12-19-15-8-4-6-10-17(15)24(22,23)18-11-7-5-9-16(18)19;/h4-11,14H,12-13H2,1-3H3;1H.
What are the key properties of 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride?
3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride has a molecular weight of 382.91 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dioxophenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine oxide;hydrochloride is sourced from PubChem (CID 129318740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).