3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane

C24H31BrN4S+2 — CID 158290485

IUPAC3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane
SMILESC.C[n+]1cc(Br)cc2sc(/C=C3\C=CN(CCC[N+](C)(C)C)c4ccccc43)nc21
InChIInChI=1S/C23H27BrN4S.CH4/c1-26-16-18(24)15-21-23(26)25-22(29-21)14-17-10-12-27(11-7-13-28(2,3)4)20-9-6-5-8-19(17)20;/h5-6,8-10,12,14-16H,7,11,13H2,1-4H3;1H4/q+2;
InChIKeyGLHDSUXNOLBWJO-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.49
Rot. Bonds5

About 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane

3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane (PubChem CID 158290485) has the molecular formula C24H31BrN4S+2 and a molecular weight of 487.51 g/mol. Its IUPAC name is 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane.

Molecular Properties

Compound Name3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane
PubChem CID158290485
Molecular FormulaC24H31BrN4S+2
Molecular Weight487.51 g/mol
Exact Mass486.14
IUPAC Name3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane
SMILESC.C[n+]1cc(Br)cc2sc(/C=C3\C=CN(CCC[N+](C)(C)C)c4ccccc43)nc21
InChIInChI=1S/C23H27BrN4S.CH4/c1-26-16-18(24)15-21-23(26)25-22(29-21)14-17-10-12-27(11-7-13-28(2,3)4)20-9-6-5-8-19(17)20;/h5-6,8-10,12,14-16H,7,11,13H2,1-4H3;1H4/q+2;
InChIKeyGLHDSUXNOLBWJO-UHFFFAOYSA-N
XLogP5.49
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane?
The IUPAC name of 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane (CID 158290485) is 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane.
What is the SMILES notation for 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane?
The canonical SMILES for 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane is C.C[n+]1cc(Br)cc2sc(/C=C3\C=CN(CCC[N+](C)(C)C)c4ccccc43)nc21.
What is the InChIKey of 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane?
The InChIKey is GLHDSUXNOLBWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4S.CH4/c1-26-16-18(24)15-21-23(26)25-22(29-21)14-17-10-12-27(11-7-13-28(2,3)4)20-9-6-5-8-19(17)20;/h5-6,8-10,12,14-16H,7,11,13H2,1-4H3;1H4/q+2;.
What are the key properties of 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane?
3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane has a molecular weight of 487.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4E)-4-[(6-bromo-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium-2-yl)methylidene]quinolin-1-yl]propyl-trimethylazanium;methane is sourced from PubChem (CID 158290485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).