1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole

C28H24N3+ — CID 160779028

IUPAC1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1-c1ccccc1
InChIInChI=1S/C28H24N3/c1-18-13-14-24-22(16-27-29-23-11-7-8-12-25(23)31(24)27)28(18)26-15-21(19(2)17-30(26)3)20-9-5-4-6-10-20/h4-15,17H,16H2,1-3H3/q+1
InChIKeySSWIYOLLZDEOMY-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.71
Rot. Bonds2

About 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole

1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole (PubChem CID 160779028) has the molecular formula C28H24N3+ and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
PubChem CID160779028
Molecular FormulaC28H24N3+
Molecular Weight402.52 g/mol
Exact Mass402.20
IUPAC Name1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
SMILESCc1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1-c1ccccc1
InChIInChI=1S/C28H24N3/c1-18-13-14-24-22(16-27-29-23-11-7-8-12-25(23)31(24)27)28(18)26-15-21(19(2)17-30(26)3)20-9-5-4-6-10-20/h4-15,17H,16H2,1-3H3/q+1
InChIKeySSWIYOLLZDEOMY-UHFFFAOYSA-N
XLogP5.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.71
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-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 159475397
1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779027
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-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
5-methyl-4-(2-methyl-5-phenylphenyl)-1,8-diaza-5-azoniatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,8,11,13,15-heptaene
CID 159398871
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473688
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
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
3-methyl-2-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
CID 140944490
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
9-[4-(cyclohexylmethyl)-1,5-dimethylpyridin-1-ium-2-yl]-8-methyl-11H-indolo[1,2-a]benzimidazole
CID 159345703
ethane;11H-indolo[1,2-a]benzimidazole
CID 160799829

Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
The IUPAC name of 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole (CID 160779028) is 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
The canonical SMILES for 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole is Cc1c[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)cc1-c1ccccc1.
What is the InChIKey of 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
The InChIKey is SSWIYOLLZDEOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N3/c1-18-13-14-24-22(16-27-29-23-11-7-8-12-25(23)31(24)27)28(18)26-15-21(19(2)17-30(26)3)20-9-5-4-6-10-20/h4-15,17H,16H2,1-3H3/q+1.
What are the key properties of 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole?
1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole has a molecular weight of 402.52 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 160779028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).