6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide

C19H18BrN3OS — CID 12006266

IUPAC6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-]
InChIInChI=1S/C19H17N3OS.BrH/c1-12-8-13-4-3-7-21-18(13)14(9-12)11-22-16-6-5-15(23-2)10-17(16)24-19(22)20;/h3-10,20H,11H2,1-2H3;1H
InChIKeyXBJWJLBOSJUSKB-UHFFFAOYSA-N
MW416.34 g/mol
LogP0.69
Rot. Bonds3

About 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide

6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide (PubChem CID 12006266) has the molecular formula C19H18BrN3OS and a molecular weight of 416.34 g/mol. Its IUPAC name is 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
PubChem CID12006266
Molecular FormulaC19H18BrN3OS
Molecular Weight416.34 g/mol
Exact Mass415.04
IUPAC Name6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-]
InChIInChI=1S/C19H17N3OS.BrH/c1-12-8-13-4-3-7-21-18(13)14(9-12)11-22-16-6-5-15(23-2)10-17(16)24-19(22)20;/h3-10,20H,11H2,1-2H3;1H
InChIKeyXBJWJLBOSJUSKB-UHFFFAOYSA-N
XLogP0.69
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
The IUPAC name of 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide (CID 12006266) is 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide.
What is the SMILES notation for 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
The canonical SMILES for 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide is COc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-].
What is the InChIKey of 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
The InChIKey is XBJWJLBOSJUSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS.BrH/c1-12-8-13-4-3-7-21-18(13)14(9-12)11-22-16-6-5-15(23-2)10-17(16)24-19(22)20;/h3-10,20H,11H2,1-2H3;1H.
What are the key properties of 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide has a molecular weight of 416.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide is sourced from PubChem (CID 12006266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).