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

C20H20BrN3OS — CID 12006268

IUPAC6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-]
InChIInChI=1S/C20H19N3OS.BrH/c1-3-24-16-6-7-17-18(11-16)25-20(21)23(17)12-15-10-13(2)9-14-5-4-8-22-19(14)15;/h4-11,21H,3,12H2,1-2H3;1H
InChIKeyJSQQKSTZCVIARK-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.08
Rot. Bonds4

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

6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide (PubChem CID 12006268) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
PubChem CID12006268
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC Name6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide
SMILESCCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-]
InChIInChI=1S/C20H19N3OS.BrH/c1-3-24-16-6-7-17-18(11-16)25-20(21)23(17)12-15-10-13(2)9-14-5-4-8-22-19(14)15;/h4-11,21H,3,12H2,1-2H3;1H
InChIKeyJSQQKSTZCVIARK-UHFFFAOYSA-N
XLogP1.08
TPSA52.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.08
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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Related Compounds

CID 834526
CID 834526
CID 24757878
CID 24757878
CID 71451945
CID 71451945
CID 71455503
CID 71455503
CID 71460938
CID 71460938
CID 135156800
CID 135156800
CID 135157043
CID 135157043
CID 135157068
CID 135157068
CID 59326972
CID 59326972
CID 59327238
CID 59327238
CID 12006266
CID 12006266
CID 12006267
CID 12006267

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
The IUPAC name of 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide (CID 12006268) is 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide.
What is the SMILES notation for 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
The canonical SMILES for 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide is CCOc1ccc2c(c1)sc(N)[n+]2Cc1cc(C)cc2cccnc12.[Br-].
What is the InChIKey of 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
The InChIKey is JSQQKSTZCVIARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS.BrH/c1-3-24-16-6-7-17-18(11-16)25-20(21)23(17)12-15-10-13(2)9-14-5-4-8-22-19(14)15;/h4-11,21H,3,12H2,1-2H3;1H.
What are the key properties of 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide?
6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide has a molecular weight of 430.37 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-3-[(6-methylquinolin-8-yl)methyl]-1,3-benzothiazol-3-ium-2-amine bromide is sourced from PubChem (CID 12006268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).