7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole

C21H24N3S+ — CID 161494612

IUPAC7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
SMILESCc1ccc2nc(CC(C)C)sc2c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C21H24N3S/c1-13(2)12-18-22-15-11-10-14(3)19(20(15)25-18)21-23(4)16-8-6-7-9-17(16)24(21)5/h6-11,13H,12H2,1-5H3/q+1
InChIKeyCKBCPQVOCQJNCD-UHFFFAOYSA-N
MW350.51 g/mol
LogP4.79
Rot. Bonds3

About 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole

7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole (PubChem CID 161494612) has the molecular formula C21H24N3S+ and a molecular weight of 350.51 g/mol. Its IUPAC name is 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
PubChem CID161494612
Molecular FormulaC21H24N3S+
Molecular Weight350.51 g/mol
Exact Mass350.17
IUPAC Name7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
SMILESCc1ccc2nc(CC(C)C)sc2c1-c1n(C)c2ccccc2[n+]1C
InChIInChI=1S/C21H24N3S/c1-13(2)12-18-22-15-11-10-14(3)19(20(15)25-18)21-23(4)16-8-6-7-9-17(16)24(21)5/h6-11,13H,12H2,1-5H3/q+1
InChIKeyCKBCPQVOCQJNCD-UHFFFAOYSA-N
XLogP4.79
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.79
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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Related Compounds

7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole
CID 161479337
2-tert-butyl-7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzothiazole;2-cyclohexyl-7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzothiazole;2-cyclopentyl-7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethylphenyl)-6-methyl-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole;7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-phenyl-1,3-benzothiazole
CID 161494609
1,3-dimethyl-2-(3-methylthiophen-2-yl)benzimidazol-3-ium iodide
CID 10666827
1,3-dimethyl-2-(4-methylphenyl)benzimidazol-3-ium iodide
CID 18590552
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzimidazol-1-ium
CID 158788712
7-[1-(4-tert-butylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-1,3-benzothiazole
CID 161479342
4-[1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-5-methyl-2-phenyl-1,3-benzothiazole
CID 161259732
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
7-methyl-8-[1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium-2-yl]-2-(2-methylpropyl)-[1]benzofuro[2,3-b]pyridine
CID 140708347
2-[5-methyl-2-(2-methylpropyl)-7-phenyl-1,3-benzothiazol-6-yl]acetaldehyde
CID 129273315
2-tert-butyl-4-(1-tert-butyl-3-methylbenzimidazol-3-ium-2-yl)-5-methyl-1,3-benzothiazole
CID 158026318
2-[7-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787901

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
The IUPAC name of 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole (CID 161494612) is 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole.
What is the SMILES notation for 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
The canonical SMILES for 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole is Cc1ccc2nc(CC(C)C)sc2c1-c1n(C)c2ccccc2[n+]1C.
What is the InChIKey of 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
The InChIKey is CKBCPQVOCQJNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N3S/c1-13(2)12-18-22-15-11-10-14(3)19(20(15)25-18)21-23(4)16-8-6-7-9-17(16)24(21)5/h6-11,13H,12H2,1-5H3/q+1.
What are the key properties of 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole?
7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole has a molecular weight of 350.51 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-dimethylbenzimidazol-3-ium-2-yl)-6-methyl-2-(2-methylpropyl)-1,3-benzothiazole is sourced from PubChem (CID 161494612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).