trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium

C17H22N3S+ — CID 110173961

IUPACtrimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium
SMILESCC(CN1c2ccccc2Sc2cccnc21)[N+](C)(C)C
InChIInChI=1S/C17H22N3S/c1-13(20(2,3)4)12-19-14-8-5-6-9-15(14)21-16-10-7-11-18-17(16)19/h5-11,13H,12H2,1-4H3/q+1
InChIKeyHYCWCIXYGUMGHW-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.78
Rot. Bonds3

About trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium

trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium (PubChem CID 110173961) has the molecular formula C17H22N3S+ and a molecular weight of 300.45 g/mol. Its IUPAC name is trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium
PubChem CID110173961
Molecular FormulaC17H22N3S+
Molecular Weight300.45 g/mol
Exact Mass300.15
IUPAC Nametrimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium
SMILESCC(CN1c2ccccc2Sc2cccnc21)[N+](C)(C)C
InChIInChI=1S/C17H22N3S/c1-13(20(2,3)4)12-19-14-8-5-6-9-15(14)21-16-10-7-11-18-17(16)19/h5-11,13H,12H2,1-4H3/q+1
InChIKeyHYCWCIXYGUMGHW-UHFFFAOYSA-N
XLogP3.78
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine;hydron;chloride
CID 74763974
dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631134
cyclopentane;dimethyl-bis(2-pyrido[3,2-b][1,4]benzothiazin-10-ylethyl)azanium
CID 68631133
diethyl-methyl-[(2R)-1-phenothiazin-10-ylpropan-2-yl]azanium
CID 40508051
benzoic acid;N,N-dimethyl-1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-amine
CID 175196790
N,N,2,2-tetramethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine
CID 110178852
N,N-dimethyl-3-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-1-amine;dihydrochloride
CID 71587927
10-[(4-bromophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
CID 3813762
10-[(2-chloro-6-fluorophenyl)methyl]pyrido[3,2-b][1,4]benzothiazine
CID 3743905
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860
1-phenothiazin-10-ylpropan-2-amine;hydroiodide
CID 173450767
azane;10-(2-chloropropyl)phenothiazine
CID 70621156

Frequently Asked Questions

What is the IUPAC name of trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium?
The IUPAC name of trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium (CID 110173961) is trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium.
What is the SMILES notation for trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium?
The canonical SMILES for trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium is CC(CN1c2ccccc2Sc2cccnc21)[N+](C)(C)C.
What is the InChIKey of trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium?
The InChIKey is HYCWCIXYGUMGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3S/c1-13(20(2,3)4)12-19-14-8-5-6-9-15(14)21-16-10-7-11-18-17(16)19/h5-11,13H,12H2,1-4H3/q+1.
What are the key properties of trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium?
trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium has a molecular weight of 300.45 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(1-pyrido[3,2-b][1,4]benzothiazin-10-ylpropan-2-yl)azanium is sourced from PubChem (CID 110173961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).