1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

C23H22N3+ — CID 161473688

IUPAC1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-n1c(nc3ccccc31)C2
InChIInChI=1S/C23H22N3/c1-14-9-10-25(4)20(11-14)22-15(2)12-16(3)23-17(22)13-21-24-18-7-5-6-8-19(18)26(21)23/h5-12H,13H2,1-4H3/q+1/i3D3
InChIKeyUCIYREUSIOGRFA-HPRDVNIFSA-N
MW343.47 g/mol
LogP4.35
Rot. Bonds2

About 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (PubChem CID 161473688) has the molecular formula C23H22N3+ and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
PubChem CID161473688
Molecular FormulaC23H22N3+
Molecular Weight343.47 g/mol
Exact Mass343.20
IUPAC Name1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-n1c(nc3ccccc31)C2
InChIInChI=1S/C23H22N3/c1-14-9-10-25(4)20(11-14)22-15(2)12-16(3)23-17(22)13-21-24-18-7-5-6-8-19(18)26(21)23/h5-12H,13H2,1-4H3/q+1/i3D3
InChIKeyUCIYREUSIOGRFA-HPRDVNIFSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[cyclopentyl(dideuterio)methyl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(2-deuteriopropan-2-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[4-(1,1-dideuterio-2-methylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;1-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473687
1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779027
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 159475397
6-(2,4-dimethylphenyl)-5-methyl-1,10-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene
CID 159188717
1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779028
2-[1,3-dimethyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
CID 157255805
7-(2-deuteriopropan-2-yl)-3-methyl-4-[2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazol-1-yl]thieno[3,2-d]pyrimidin-3-ium
CID 160605539
6-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-8-(trideuteriomethyl)-4H-imidazo[1,2-a]indole
CID 160547713
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
2-[2,4-dimethyl-3-[2-methyl-4-(trideuteriomethyl)phenyl]-6-(trideuteriomethyl)phenyl]-1-methyl-4-(trideuteriomethyl)pyridin-1-ium
CID 158754287
3-methyl-4-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole
CID 159518197

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The IUPAC name of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (CID 161473688) is 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The canonical SMILES for 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cc(C)c(-c2cc(C)cc[n+]2C)c2c1-n1c(nc3ccccc31)C2.
What is the InChIKey of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The InChIKey is UCIYREUSIOGRFA-HPRDVNIFSA-N. The full InChI is InChI=1S/C23H22N3/c1-14-9-10-25(4)20(11-14)22-15(2)12-16(3)23-17(22)13-21-24-18-7-5-6-8-19(18)26(21)23/h5-12H,13H2,1-4H3/q+1/i3D3.
What are the key properties of 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole has a molecular weight of 343.47 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 161473688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).