trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide

C18H21BrN2OS — CID 9277

IUPACtrimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide
SMILESCC(C(=O)N1c2ccccc2Sc2ccccc21)[N+](C)(C)C.[Br-]
InChIInChI=1S/C18H21N2OS.BrH/c1-13(20(2,3)4)18(21)19-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)19;/h5-13H,1-4H3;1H/q+1;/p-1
InChIKeyRLTKVEPESLKRSA-UHFFFAOYSA-M
MW393.35 g/mol
LogP0.91
Rot. Bonds2

About trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide

trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide (PubChem CID 9277) has the molecular formula C18H21BrN2OS and a molecular weight of 393.35 g/mol. Its IUPAC name is trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide.

Molecular Properties

Compound Nametrimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide
PubChem CID9277
Molecular FormulaC18H21BrN2OS
Molecular Weight393.35 g/mol
Exact Mass392.06
IUPAC Nametrimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide
SMILESCC(C(=O)N1c2ccccc2Sc2ccccc21)[N+](C)(C)C.[Br-]
InChIInChI=1S/C18H21N2OS.BrH/c1-13(20(2,3)4)18(21)19-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)19;/h5-13H,1-4H3;1H/q+1;/p-1
InChIKeyRLTKVEPESLKRSA-UHFFFAOYSA-M
XLogP0.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide?
The IUPAC name of trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide (CID 9277) is trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide.
What is the SMILES notation for trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide?
The canonical SMILES for trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide is CC(C(=O)N1c2ccccc2Sc2ccccc21)[N+](C)(C)C.[Br-].
What is the InChIKey of trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide?
The InChIKey is RLTKVEPESLKRSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2OS.BrH/c1-13(20(2,3)4)18(21)19-14-9-5-7-11-16(14)22-17-12-8-6-10-15(17)19;/h5-13H,1-4H3;1H/q+1;/p-1.
What are the key properties of trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide?
trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide has a molecular weight of 393.35 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(1-oxo-1-phenothiazin-10-ylpropan-2-yl)azanium bromide is sourced from PubChem (CID 9277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).