5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium

C17H15N2S+ — CID 10591401

IUPAC5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium
SMILESCc1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2
InChIInChI=1S/C17H14N2S/c1-11-7-8-15-13(9-11)18-17-12-5-3-4-6-14(12)19(2)10-16(17)20-15/h3-10H,1-2H3/p+1
InChIKeyYJQZTEHRPDECKB-UHFFFAOYSA-O
MW279.39 g/mol
LogP4.18
Rot. Bonds

About 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium

5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium (PubChem CID 10591401) has the molecular formula C17H15N2S+ and a molecular weight of 279.39 g/mol. Its IUPAC name is 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium.

Molecular Properties

Compound Name5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium
PubChem CID10591401
Molecular FormulaC17H15N2S+
Molecular Weight279.39 g/mol
Exact Mass279.10
IUPAC Name5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium
SMILESCc1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2
InChIInChI=1S/C17H14N2S/c1-11-7-8-15-13(9-11)18-17-12-5-3-4-6-14(12)19(2)10-16(17)20-15/h3-10H,1-2H3/p+1
InChIKeyYJQZTEHRPDECKB-UHFFFAOYSA-O
XLogP4.18
TPSA15.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 54.18
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 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium?
The IUPAC name of 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium (CID 10591401) is 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium.
What is the SMILES notation for 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium?
The canonical SMILES for 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium is Cc1ccc2c(c1)Nc1c(c[n+](C)c3ccccc13)S2.
What is the InChIKey of 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium?
The InChIKey is YJQZTEHRPDECKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H14N2S/c1-11-7-8-15-13(9-11)18-17-12-5-3-4-6-14(12)19(2)10-16(17)20-15/h3-10H,1-2H3/p+1.
What are the key properties of 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium?
5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium has a molecular weight of 279.39 g/mol, XLogP of 4.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dimethyl-12H-quinolino[3,4-b][1,4]benzothiazin-5-ium is sourced from PubChem (CID 10591401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).