6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine

C25H21N2+ — CID 160701759

IUPAC6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine
SMILESCc1cccc(-c2ccc3c(c2)-c2cccnc2C3)c1-c1cccc[n+]1C
InChIInChI=1S/C25H21N2/c1-17-7-5-8-20(25(17)24-10-3-4-14-27(24)2)18-11-12-19-16-23-21(22(19)15-18)9-6-13-26-23/h3-15H,16H2,1-2H3/q+1
InChIKeySPMAFTVRWLCLRG-UHFFFAOYSA-N
MW349.46 g/mol
LogP5.12
Rot. Bonds2

About 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine

6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine (PubChem CID 160701759) has the molecular formula C25H21N2+ and a molecular weight of 349.46 g/mol. Its IUPAC name is 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine.

Molecular Properties

Compound Name6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine
PubChem CID160701759
Molecular FormulaC25H21N2+
Molecular Weight349.46 g/mol
Exact Mass349.17
IUPAC Name6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine
SMILESCc1cccc(-c2ccc3c(c2)-c2cccnc2C3)c1-c1cccc[n+]1C
InChIInChI=1S/C25H21N2/c1-17-7-5-8-20(25(17)24-10-3-4-14-27(24)2)18-11-12-19-16-23-21(22(19)15-18)9-6-13-26-23/h3-15H,16H2,1-2H3/q+1
InChIKeySPMAFTVRWLCLRG-UHFFFAOYSA-N
XLogP5.12
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.46
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-2-(2-methyl-6-pyridin-4-ylphenyl)pyridin-1-ium
CID 176645803
2-(5-anthracen-1-yl-2-methylphenyl)-1-methylpyridin-1-ium;methane;1-methyl-2-(2-methyl-5-naphthalen-1-ylphenyl)pyridin-1-ium;1-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]acridine;5-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine;7-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine;8-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-[1]benzofuro[2,3-b]pyridine;6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine;6-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoline;bis(7-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoline);bis(8-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoline);5-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoxaline;6-[4-methyl-3-(1-methylpyridin-1-ium-2-yl)phenyl]quinoxaline
CID 160701757
ethane;1-methyl-2-(2-methyl-9H-fluoren-1-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 161214626
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
5-methyl-6-(1-methylpyridin-1-ium-2-yl)-8-oxa-10-azatetracyclo[7.5.0.02,7.011,13]tetradeca-1(9),2(7),3,5,10,13-hexaene
CID 162283083
6-methyl-5-(2-methylphenyl)-10-aza-6-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 159164422
2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052140
1-methyl-6-phenyl-9H-fluorene
CID 157259892
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051251

Frequently Asked Questions

What is the IUPAC name of 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine?
The IUPAC name of 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine (CID 160701759) is 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine.
What is the SMILES notation for 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine?
The canonical SMILES for 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine is Cc1cccc(-c2ccc3c(c2)-c2cccnc2C3)c1-c1cccc[n+]1C.
What is the InChIKey of 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine?
The InChIKey is SPMAFTVRWLCLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2/c1-17-7-5-8-20(25(17)24-10-3-4-14-27(24)2)18-11-12-19-16-23-21(22(19)15-18)9-6-13-26-23/h3-15H,16H2,1-2H3/q+1.
What are the key properties of 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine?
6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine has a molecular weight of 349.46 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-2-(1-methylpyridin-1-ium-2-yl)phenyl]-9H-indeno[2,1-b]pyridine is sourced from PubChem (CID 160701759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).