7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole

C21H22N3+ — CID 140889661

IUPAC7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole
SMILES[2H]C(C)(C)c1cc[n+](C)c(-c2ccc3c(nc4ccccn43)c2C)c1
InChIInChI=1S/C21H22N3/c1-14(2)16-10-12-23(4)19(13-16)17-8-9-18-21(15(17)3)22-20-7-5-6-11-24(18)20/h5-14H,1-4H3/q+1/i14D
InChIKeyYJYRZBOJKCKWDU-FCFVPJCTSA-N
MW317.43 g/mol
LogP4.41
Rot. Bonds2

About 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole

7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole (PubChem CID 140889661) has the molecular formula C21H22N3+ and a molecular weight of 317.43 g/mol. Its IUPAC name is 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole
PubChem CID140889661
Molecular FormulaC21H22N3+
Molecular Weight317.43 g/mol
Exact Mass317.19
IUPAC Name7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole
SMILES[2H]C(C)(C)c1cc[n+](C)c(-c2ccc3c(nc4ccccn43)c2C)c1
InChIInChI=1S/C21H22N3/c1-14(2)16-10-12-23(4)19(13-16)17-8-9-18-21(15(17)3)22-20-7-5-6-11-24(18)20/h5-14H,1-4H3/q+1/i14D
InChIKeyYJYRZBOJKCKWDU-FCFVPJCTSA-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 ≤ 500317.43
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

9-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889679
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-(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
6-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methylpyrido[1,2-a]benzimidazole;6-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methylpyrido[1,2-a]benzimidazole;6-[4-(2,2-dimethylpropyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methylpyrido[1,2-a]benzimidazole;6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methylpyrido[1,2-a]benzimidazole;7-methyl-6-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]pyrido[1,2-a]benzimidazole
CID 158283068
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
7-methyl-8-(1-methylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 140889717
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-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779027
8-(1,5-dimethyl-4-propan-2-ylpyridin-1-ium-2-yl)-7-methylpyrido[1,2-a]benzimidazole;8-[4-(2,2-dimethylpropyl)-1,5-dimethylpyridin-1-ium-2-yl]-7-methylpyrido[1,2-a]benzimidazole;8-(1,4-dimethylpyridin-1-ium-2-yl)-7-methylpyrido[1,2-a]benzimidazole;7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]pyrido[1,2-a]benzimidazole;7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)pyrido[1,2-a]benzimidazole
CID 158720676
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-[6-(2-deuteriopropan-2-yl)-2-methylisoquinolin-2-ium-1-yl]-10-methyl-[1]benzofuro[3,2-c]isoquinoline;6-(1,1-dideuterio-2-methylpropyl)-2-methyl-1-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)isoquinolin-2-ium;1-methyl-2-(10-methylnaphtho[1,2-b][1]benzofuran-9-yl)quinolin-1-ium;10-methyl-9-(2-methyl-6-propan-2-ylisoquinolin-2-ium-1-yl)-[1]benzofuro[3,2-c]isoquinoline
CID 160714391
1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-(2,9,9-trimethylfluoren-1-yl)pyridin-1-ium
CID 158916879

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole?
The IUPAC name of 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole (CID 140889661) is 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole.
What is the SMILES notation for 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole?
The canonical SMILES for 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole is [2H]C(C)(C)c1cc[n+](C)c(-c2ccc3c(nc4ccccn43)c2C)c1.
What is the InChIKey of 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole?
The InChIKey is YJYRZBOJKCKWDU-FCFVPJCTSA-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)22-20-7-5-6-11-24(18)20/h5-14H,1-4H3/q+1/i14D.
What are the key properties of 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole?
7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole has a molecular weight of 317.43 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 7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole is sourced from PubChem (CID 140889661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).