Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate

C19H27N3O4S2 — CID 48178

IUPACethyl sulfate;trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium
SMILESCCOS(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3
InChIInChI=1S/C17H22N3S.C2H6O4S/c1-13(12-20(2,3)4)19-14-8-5-6-9-15(14)21-16-10-7-11-18-17(16)19;1-2-6-7(3,4)5/h5-11,13H,12H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNYZBJKVPWHHEOI-UHFFFAOYSA-M
MW425.60 g/mol
LogP—
Rot. Bonds4

About Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate

Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate (PubChem CID 48178) has the molecular formula C19H27N3O4S2 and a molecular weight of 425.60 g/mol. Its IUPAC name is ethyl sulfate;trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium.

Molecular Properties

Compound NameAmmonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate
PubChem CID48178
Molecular FormulaC19H27N3O4S2
Molecular Weight425.60 g/mol
Exact Mass425.14
IUPAC Nameethyl sulfate;trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium
SMILESCCOS(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3
InChIInChI=1S/C17H22N3S.C2H6O4S/c1-13(12-20(2,3)4)19-14-8-5-6-9-15(14)21-16-10-7-11-18-17(16)19;1-2-6-7(3,4)5/h5-11,13H,12H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNYZBJKVPWHHEOI-UHFFFAOYSA-M
XLogP—
TPSA116.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity458

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Isothipendyl
CID 3781
Prothipendyl
CID 14670
Isothipendyl Hydrochloride
CID 14668
Pipazethate
CID 22425
Azaphenothiazine
CID 67496
Prothipendyl Hydrochloride
CID 14669
Oxypendyl
CID 168893
10-(2-propynyl)-10H-pyrido[3,2-b][1,4]benzothiazine
CID 1483729
10H-Pyrido(3,2-b)(1,4)benzothiazine, 10-(3-(methylamino)propyl)-
CID 3051459
10H-phenothiazin-10-yl[4-(pyridin-2-yl)piperazin-1-yl]methanone
CID 660379
6-[4-(benzenesulfonyl)piperazin-1-yl]-N,N-diethylpyridine-3-sulfonamide
CID 4838799
N,N-dimethyl-3-(2-methylpyrazino[2,3-b][1,4]benzothiazin-10-yl)propan-1-amine
CID 12858142

Frequently Asked Questions

What is the IUPAC name of Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate?
The IUPAC name of Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate (CID 48178) is ethyl sulfate;trimethyl(2-pyrido[3,2-b][1,4]benzothiazin-10-ylpropyl)azanium.
What is the SMILES notation for Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate?
The canonical SMILES for Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate is CCOS(=O)(=O)[O-].CC(C[N+](C)(C)C)N1C2=CC=CC=C2SC3=C1N=CC=C3.
What is the InChIKey of Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate?
The InChIKey is NYZBJKVPWHHEOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N3S.C2H6O4S/c1-13(12-20(2,3)4)19-14-8-5-6-9-15(14)21-16-10-7-11-18-17(16)19;1-2-6-7(3,4)5/h5-11,13H,12H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate?
Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate has a molecular weight of 425.60 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ammonium, (2-(10H-pyrido(3,2-b)(1,4)benzothiazin-10-yl)propyl)trimethyl-, ethyl sulfate is sourced from PubChem (CID 48178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).