9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole

C21H22N3+ — CID 140889679

IUPAC9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
SMILESCc1c(-c2cc(C(C)C)cc[n+]2C)ccc2nc3ccccn3c12
InChIInChI=1S/C21H22N3/c1-14(2)16-10-12-23(4)19(13-16)17-8-9-18-21(15(17)3)24-11-6-5-7-20(24)22-18/h5-14H,1-4H3/q+1
InChIKeyISXWKRFHJQZQIM-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.41
Rot. Bonds2

About 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole

9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole (PubChem CID 140889679) has the molecular formula C21H22N3+ and a molecular weight of 316.43 g/mol. Its IUPAC name is 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
PubChem CID140889679
Molecular FormulaC21H22N3+
Molecular Weight316.43 g/mol
Exact Mass316.18
IUPAC Name9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
SMILESCc1c(-c2cc(C(C)C)cc[n+]2C)ccc2nc3ccccn3c12
InChIInChI=1S/C21H22N3/c1-14(2)16-10-12-23(4)19(13-16)17-8-9-18-21(15(17)3)24-11-6-5-7-20(24)22-18/h5-14H,1-4H3/q+1
InChIKeyISXWKRFHJQZQIM-UHFFFAOYSA-N
XLogP4.41
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole
CID 140889661
7-(1,4-dimethylpyridin-1-ium-2-yl)-8-methylpyrido[1,2-a]benzimidazole;7-(1,5-dimethylpyridin-1-ium-2-yl)-8-methylpyrido[1,2-a]benzimidazole;8-methyl-7-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole;8-methyl-7-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 159829117
4-methyl-3-(2-methylphenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889698
9-methylpyrido[1,2-a]benzimidazole-8-carbaldehyde
CID 11264284
7-methyl-8-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889717
2-(4-tert-butyl-2-methylphenyl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 159726150
5-(2,4-dimethylphenyl)-4-methyl-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaene
CID 140889709
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
4-[3,5-di(propan-2-yl)phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 123488433
7-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-6-methylpyrido[1,2-a]benzimidazole;7-[4-(2,2-dimethylpropyl)-1,5-dimethylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole;7-(1,4-dimethylpyridin-1-ium-2-yl)-6-methylpyrido[1,2-a]benzimidazole;6-methyl-7-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]pyrido[1,2-a]benzimidazole
CID 161141863
7-methyl-6-(2-methylphenyl)-3-propan-2-yl-1,7-naphthyridin-7-ium
CID 123573310
5-methyl-6-(2,3,5-trimethylphenyl)-1,8-diaza-5-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaene
CID 140889657

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole?
The IUPAC name of 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole (CID 140889679) is 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole.
What is the SMILES notation for 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole?
The canonical SMILES for 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole is Cc1c(-c2cc(C(C)C)cc[n+]2C)ccc2nc3ccccn3c12.
What is the InChIKey of 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole?
The InChIKey is ISXWKRFHJQZQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3/c1-14(2)16-10-12-23(4)19(13-16)17-8-9-18-21(15(17)3)24-11-6-5-7-20(24)22-18/h5-14H,1-4H3/q+1.
What are the key properties of 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole?
9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole has a molecular weight of 316.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole is sourced from PubChem (CID 140889679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).