1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

C22H21N4+ — CID 158388340

IUPAC1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc2c(c(-c3cc(C)nc[n+]3C)c1C)Cc1nc3ccccc3n1-2
InChIInChI=1S/C22H21N4/c1-13-9-19-16(11-21-24-17-7-5-6-8-18(17)26(19)21)22(15(13)3)20-10-14(2)23-12-25(20)4/h5-10,12H,11H2,1-4H3/q+1/i1D3
InChIKeySZJJEQIHPGGVDZ-FIBGUPNXSA-N
MW344.46 g/mol
LogP3.74
Rot. Bonds2

About 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (PubChem CID 158388340) has the molecular formula C22H21N4+ and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
PubChem CID158388340
Molecular FormulaC22H21N4+
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc2c(c(-c3cc(C)nc[n+]3C)c1C)Cc1nc3ccccc3n1-2
InChIInChI=1S/C22H21N4/c1-13-9-19-16(11-21-24-17-7-5-6-8-18(17)26(19)21)22(15(13)3)20-10-14(2)23-12-25(20)4/h5-10,12H,11H2,1-4H3/q+1/i1D3
InChIKeySZJJEQIHPGGVDZ-FIBGUPNXSA-N
XLogP3.74
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.74
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

1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 159475397
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
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
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473688
1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779027
1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779028
9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 159483407
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
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
CID 161352888
ethane;11H-indolo[1,2-a]benzimidazole
CID 160799829
1,4-dimethyl-6-(3-methylphenanthren-4-yl)pyrimidin-1-ium
CID 147766854
6-(3,6-dimethylpyrimidin-3-ium-4-yl)-7-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 159209747

Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The IUPAC name of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (CID 158388340) is 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The canonical SMILES for 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cc2c(c(-c3cc(C)nc[n+]3C)c1C)Cc1nc3ccccc3n1-2.
What is the InChIKey of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The InChIKey is SZJJEQIHPGGVDZ-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H21N4/c1-13-9-19-16(11-21-24-17-7-5-6-8-18(17)26(19)21)22(15(13)3)20-10-14(2)23-12-25(20)4/h5-10,12H,11H2,1-4H3/q+1/i1D3.
What are the key properties of 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole has a molecular weight of 344.46 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 158388340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).