9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

C26H23N4+ — CID 159483407

IUPAC9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc2c(nc3n2-c2ccccc2C3)c(-c2c3ccc(C)cc3nc[n+]2C)c1C
InChIInChI=1S/C26H23N4/c1-15-9-10-19-20(11-15)27-14-29(4)26(19)24-17(3)16(2)12-22-25(24)28-23-13-18-7-5-6-8-21(18)30(22)23/h5-12,14H,13H2,1-4H3/q+1/i2D3
InChIKeyRFCLHHDDZBTCOR-BMSJAHLVSA-N
MW394.52 g/mol
LogP4.89
Rot. Bonds2

About 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole

9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (PubChem CID 159483407) has the molecular formula C26H23N4+ and a molecular weight of 394.52 g/mol. Its IUPAC name is 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
PubChem CID159483407
Molecular FormulaC26H23N4+
Molecular Weight394.52 g/mol
Exact Mass394.21
IUPAC Name9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])c1cc2c(nc3n2-c2ccccc2C3)c(-c2c3ccc(C)cc3nc[n+]2C)c1C
InChIInChI=1S/C26H23N4/c1-15-9-10-19-20(11-15)27-14-29(4)26(19)24-17(3)16(2)12-22-25(24)28-23-13-18-7-5-6-8-21(18)30(22)23/h5-12,14H,13H2,1-4H3/q+1/i2D3
InChIKeyRFCLHHDDZBTCOR-BMSJAHLVSA-N
XLogP4.89
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.89
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-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
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-(3,7-dimethylquinazolin-3-ium-4-yl)-2,7,8-trimethyl-4H-imidazo[1,2-a]indole
CID 157408563
4-(2,5-dimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123191467
9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole
CID 159345703
4-(4-fluoro-2,3,5-trimethylphenyl)-3,7-dimethylquinazolin-3-ium
CID 123933002
9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;9-(3,6-dimethylpyrimidin-3-ium-4-yl)-8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene;4-(6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazol-8-yl)-3-methyl-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;bis(9-(3,7-dimethylquinazolin-3-ium-4-yl)-8,13-dimethyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaene);8-(3,7-dimethylquinazolin-3-ium-4-yl)-6,7-dimethyl-3H-pyrrolo[1,2-a]benzimidazole;8-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-6-(trideuteriomethyl)-3H-pyrrolo[1,2-a]benzimidazole
CID 158728491
ethane;11H-indolo[1,2-a]benzimidazole
CID 160799829
2-(3,7-dimethylquinazolin-3-ium-4-yl)-3,4-dimethyl-11H-indolo[1,2-a]benzimidazole;6-(3,7-dimethylquinazolin-3-ium-4-yl)-7-methyl-2,8-bis(trideuteriomethyl)-4H-imidazo[1,2-a]indole;2-(3,7-dimethylquinazolin-3-ium-4-yl)-3-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;6-(3,7-dimethylquinazolin-3-ium-4-yl)-2,7,8-trimethyl-4H-imidazo[1,2-a]indole;3-methyl-4-(7-methyl-4H-imidazo[1,2-a]indol-6-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;3-methyl-2-(3-methylquinazolin-3-ium-4-yl)-11H-indolo[1,2-a]benzimidazole
CID 157408560
8-methyl-9-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 160875014
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
8-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-7-methyl-3H-pyrrolo[1,2-a]benzimidazole;6-[5-(1,1-dideuterio-2-methylpropyl)-1-methylquinolin-1-ium-2-yl]-7-methyl-8-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole;7,8-dimethyl-6-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole;7,8-dimethyl-6-(1,4,5-trimethylquinolin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;3-methyl-4-(8-methyl-11,16-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8,12,15-heptaen-9-yl)-7-propan-2-ylthieno[3,2-d]pyrimidin-3-ium;7-methyl-8-[1-methyl-5-(2-methylpropyl)quinolin-1-ium-2-yl]-3H-pyrrolo[1,2-a]benzimidazole;bis(7-methyl-8-(1,4,5-trimethylquinolin-1-ium-2-yl)-3H-pyrrolo[1,2-a]benzimidazole)
CID 159710249

Frequently Asked Questions

What is the IUPAC name of 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The IUPAC name of 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole (CID 159483407) is 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole.
What is the SMILES notation for 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The canonical SMILES for 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is [2H]C([2H])([2H])c1cc2c(nc3n2-c2ccccc2C3)c(-c2c3ccc(C)cc3nc[n+]2C)c1C.
What is the InChIKey of 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
The InChIKey is RFCLHHDDZBTCOR-BMSJAHLVSA-N. The full InChI is InChI=1S/C26H23N4/c1-15-9-10-19-20(11-15)27-14-29(4)26(19)24-17(3)16(2)12-22-25(24)28-23-13-18-7-5-6-8-21(18)30(22)23/h5-12,14H,13H2,1-4H3/q+1/i2D3.
What are the key properties of 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole?
9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole has a molecular weight of 394.52 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,7-dimethylquinazolin-3-ium-4-yl)-8-methyl-7-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 159483407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).