5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride

C17H15ClN2S — CID 10567308

IUPAC5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride
SMILESCc1cccc2c1Nc1c(c[n+](C)c3ccccc13)S2.[Cl-]
InChIInChI=1S/C17H14N2S.ClH/c1-11-6-5-9-14-16(11)18-17-12-7-3-4-8-13(12)19(2)10-15(17)20-14;/h3-10H,1-2H3;1H
InChIKeyWULSMZSISDWGPU-UHFFFAOYSA-N
MW314.84 g/mol
LogP1.18
Rot. Bonds

About 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride

5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride (PubChem CID 10567308) has the molecular formula C17H15ClN2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride.

Molecular Properties

Compound Name5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride
PubChem CID10567308
Molecular FormulaC17H15ClN2S
Molecular Weight314.84 g/mol
Exact Mass314.06
IUPAC Name5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride
SMILESCc1cccc2c1Nc1c(c[n+](C)c3ccccc13)S2.[Cl-]
InChIInChI=1S/C17H14N2S.ClH/c1-11-6-5-9-14-16(11)18-17-12-7-3-4-8-13(12)19(2)10-15(17)20-14;/h3-10H,1-2H3;1H
InChIKeyWULSMZSISDWGPU-UHFFFAOYSA-N
XLogP1.18
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
The IUPAC name of 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride (CID 10567308) is 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride.
What is the SMILES notation for 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
The canonical SMILES for 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride is Cc1cccc2c1Nc1c(c[n+](C)c3ccccc13)S2.[Cl-].
What is the InChIKey of 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
The InChIKey is WULSMZSISDWGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S.ClH/c1-11-6-5-9-14-16(11)18-17-12-7-3-4-8-13(12)19(2)10-15(17)20-14;/h3-10H,1-2H3;1H.
What are the key properties of 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride?
5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride has a molecular weight of 314.84 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium chloride is sourced from PubChem (CID 10567308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).