6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium

C27H25BrN3S+ — CID 85047497

IUPAC6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium
SMILESCCCCC1=CC(=Cc2nc3c(cc(Br)c[n+]3C)s2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C27H25BrN3S/c1-3-4-10-22-15-19(16-26-29-27-25(32-26)17-20(28)18-30(27)2)23-13-8-9-14-24(23)31(22)21-11-6-5-7-12-21/h5-9,11-18H,3-4,10H2,1-2H3/q+1
InChIKeyUCASOQJVUNVPMG-UHFFFAOYSA-N
MW503.49 g/mol
LogP7.65
Rot. Bonds5

About 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium

6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium (PubChem CID 85047497) has the molecular formula C27H25BrN3S+ and a molecular weight of 503.49 g/mol. Its IUPAC name is 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium.

Molecular Properties

Compound Name6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium
PubChem CID85047497
Molecular FormulaC27H25BrN3S+
Molecular Weight503.49 g/mol
Exact Mass502.09
IUPAC Name6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium
SMILESCCCCC1=CC(=Cc2nc3c(cc(Br)c[n+]3C)s2)c2ccccc2N1c1ccccc1
InChIInChI=1S/C27H25BrN3S/c1-3-4-10-22-15-19(16-26-29-27-25(32-26)17-20(28)18-30(27)2)23-13-8-9-14-24(23)31(22)21-11-6-5-7-12-21/h5-9,11-18H,3-4,10H2,1-2H3/q+1
InChIKeyUCASOQJVUNVPMG-UHFFFAOYSA-N
XLogP7.65
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The IUPAC name of 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium (CID 85047497) is 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium.
What is the SMILES notation for 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The canonical SMILES for 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium is CCCCC1=CC(=Cc2nc3c(cc(Br)c[n+]3C)s2)c2ccccc2N1c1ccccc1.
What is the InChIKey of 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium?
The InChIKey is UCASOQJVUNVPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN3S/c1-3-4-10-22-15-19(16-26-29-27-25(32-26)17-20(28)18-30(27)2)23-13-8-9-14-24(23)31(22)21-11-6-5-7-12-21/h5-9,11-18H,3-4,10H2,1-2H3/q+1.
What are the key properties of 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium?
6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium has a molecular weight of 503.49 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2-butyl-1-phenylquinolin-4-ylidene)methyl]-4-methyl-[1,3]thiazolo[4,5-b]pyridin-4-ium is sourced from PubChem (CID 85047497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).