2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium

C39H43N5OS+4 — CID 162217510

IUPAC2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium
SMILESCc1ccc2ccccc2[n+]1C.Cc1cnc2ccccc2[n+]1C.Cc1oc2ccccc2[n+]1C.Cc1sc2ccccc2[n+]1C
InChIInChI=1S/C11H12N.C10H11N2.C9H10NO.C9H10NS/c1-9-7-8-10-5-3-4-6-11(10)12(9)2;1-8-7-11-9-5-3-4-6-10(9)12(8)2;2*1-7-10(2)8-5-3-4-6-9(8)11-7/h3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3/q4*+1
InChIKeyRZNGCEITPGCLTN-UHFFFAOYSA-N
MW629.87 g/mol
LogP6.94
Rot. Bonds

About 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium

2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium (PubChem CID 162217510) has the molecular formula C39H43N5OS+4 and a molecular weight of 629.87 g/mol. Its IUPAC name is 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium.

Molecular Properties

Compound Name2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium
PubChem CID162217510
Molecular FormulaC39H43N5OS+4
Molecular Weight629.87 g/mol
Exact Mass629.32
IUPAC Name2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium
SMILESCc1ccc2ccccc2[n+]1C.Cc1cnc2ccccc2[n+]1C.Cc1oc2ccccc2[n+]1C.Cc1sc2ccccc2[n+]1C
InChIInChI=1S/C11H12N.C10H11N2.C9H10NO.C9H10NS/c1-9-7-8-10-5-3-4-6-11(10)12(9)2;1-8-7-11-9-5-3-4-6-10(9)12(8)2;2*1-7-10(2)8-5-3-4-6-9(8)11-7/h3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3/q4*+1
InChIKeyRZNGCEITPGCLTN-UHFFFAOYSA-N
XLogP6.94
TPSA41.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

6-fluoro-N-[2-[6-(piperazin-1-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-benzoxazole-2-carboxamide
CID 57664504
2-[6-(1,3-Benzothiazol-2-yl)-9-[6-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-3-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
CID 155645298
1-methyl-2-(2-methylphenyl)benzotriazol-1-ium;2-(2-methylphenyl)-1,3-benzothiazole;2-(2-methylphenyl)-1,3-benzoxazole;(2E)-1-methyl-2-[2-(trifluoromethyl)prop-2-enylidene]imidazol-3-ide;(Z)-3-oxo-1,3-diphenylprop-1-en-1-olate;(Z)-4-oxopent-2-en-2-olate;(Z)-4-oxo-3-phenylpent-2-en-2-olate;1-pyrazin-2-ylethanone
CID 158915645
2-[[2-[2-[[2-[1-Methyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]-4-(trifluoromethyl)pyridin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-[1,3]thiazolo[2,3-b][1,3]benzoxazol-9-ium
CID 169923224
2-[3-methyl-2-(1-methylquinolin-1-ium-4-yl)-2H-1,3-benzothiazol-6-yl]-1,3-benzoxazole
CID 91291264
3-(1,3-benzoxazol-2-yl)-N-quinolin-8-ylthiophene-2-carboxamide
CID 102218147
2-[[4-(1,3-Benzothiazol-2-ylmethyl)piperazin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 9044900
2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole
CID 10210654
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-2-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432459
2-[5-[5-[6-(1,3-Benzoxazol-2-yl)-3-pyridinyl]-3,4-diphenylthiophen-2-yl]-2-pyridinyl]-1,3-benzoxazole
CID 23432476
N-[2-[6-(morpholin-4-ylmethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]phenyl]-1,3-benzoxazole-2-carboxamide
CID 25144589
Boxto
CID 53255474

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium?
The IUPAC name of 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium (CID 162217510) is 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium.
What is the SMILES notation for 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium?
The canonical SMILES for 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium is Cc1ccc2ccccc2[n+]1C.Cc1cnc2ccccc2[n+]1C.Cc1oc2ccccc2[n+]1C.Cc1sc2ccccc2[n+]1C.
What is the InChIKey of 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium?
The InChIKey is RZNGCEITPGCLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N.C10H11N2.C9H10NO.C9H10NS/c1-9-7-8-10-5-3-4-6-11(10)12(9)2;1-8-7-11-9-5-3-4-6-10(9)12(8)2;2*1-7-10(2)8-5-3-4-6-9(8)11-7/h3-8H,1-2H3;3-7H,1-2H3;2*3-6H,1-2H3/q4*+1.
What are the key properties of 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium?
2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium has a molecular weight of 629.87 g/mol, XLogP of 6.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,3-benzothiazol-3-ium;2,3-dimethyl-1,3-benzoxazol-3-ium;1,2-dimethylquinolin-1-ium;1,2-dimethylquinoxalin-1-ium is sourced from PubChem (CID 162217510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).