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

C24H24N3+ — CID 160779027

IUPAC1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)c1
InChIInChI=1S/C24H24N3/c1-15(2)17-11-12-26(4)22(13-17)24-16(3)9-10-20-18(24)14-23-25-19-7-5-6-8-21(19)27(20)23/h5-13,15H,14H2,1-4H3/q+1/i15D
InChIKeyOWLSUIFMMLGZQQ-RWFJLFJASA-N
MW355.48 g/mol
LogP4.85
Rot. Bonds2

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

1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole (PubChem CID 160779027) has the molecular formula C24H24N3+ and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
PubChem CID160779027
Molecular FormulaC24H24N3+
Molecular Weight355.48 g/mol
Exact Mass355.20
IUPAC Name1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole
SMILES[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)c1
InChIInChI=1S/C24H24N3/c1-15(2)17-11-12-26(4)22(13-17)24-16(3)9-10-20-18(24)14-23-25-19-7-5-6-8-21(19)27(20)23/h5-13,15H,14H2,1-4H3/q+1/i15D
InChIKeyOWLSUIFMMLGZQQ-RWFJLFJASA-N
XLogP4.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.85
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-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2-methyl-11H-indolo[1,2-a]benzimidazole
CID 160779028
1-(1,4-dimethylpyridin-1-ium-2-yl)-2-methyl-4-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 161473688
1-(3,6-dimethylpyrimidin-3-ium-4-yl)-2-methyl-3-(trideuteriomethyl)-11H-indolo[1,2-a]benzimidazole
CID 158388340
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
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-[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
4-(2-deuteriopropan-2-yl)-2-[6-[4-(1,4-dideuterio-4-phenylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038084
2-(3,6-dimethylpyrimidin-3-ium-4-yl)-3-methyl-11H-indolo[1,2-a]benzimidazole
CID 158354299
7-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-6-methylpyrido[1,2-a]benzimidazole
CID 140889661
8-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyl-14,14-bis(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
CID 155648736
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 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole?
The IUPAC name of 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole (CID 160779027) is 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole.
What is the SMILES notation for 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole?
The canonical SMILES for 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole is [2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2Cc2nc4ccccc4n2-3)c1.
What is the InChIKey of 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole?
The InChIKey is OWLSUIFMMLGZQQ-RWFJLFJASA-N. The full InChI is InChI=1S/C24H24N3/c1-15(2)17-11-12-26(4)22(13-17)24-16(3)9-10-20-18(24)14-23-25-19-7-5-6-8-21(19)27(20)23/h5-13,15H,14H2,1-4H3/q+1/i15D.
What are the key properties of 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole?
1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole has a molecular weight of 355.48 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-deuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole is sourced from PubChem (CID 160779027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).