5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine

C22H23N2+ — CID 123768429

IUPAC5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine
SMILES[2H]C([2H])([2H])c1cccc(-c2c(C)ccc3c2C(C)(C)c2cccnc2-3)[n+]1C
InChIInChI=1S/C22H23N2/c1-14-11-12-16-20(19(14)18-10-6-8-15(2)24(18)5)22(3,4)17-9-7-13-23-21(16)17/h6-13H,1-5H3/q+1/i2D3
InChIKeyMIEAWCNGWCMRSK-BMSJAHLVSA-N
MW318.46 g/mol
LogP4.50
Rot. Bonds2

About 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine

5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine (PubChem CID 123768429) has the molecular formula C22H23N2+ and a molecular weight of 318.46 g/mol. Its IUPAC name is 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine.

Molecular Properties

Compound Name5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine
PubChem CID123768429
Molecular FormulaC22H23N2+
Molecular Weight318.46 g/mol
Exact Mass318.20
IUPAC Name5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine
SMILES[2H]C([2H])([2H])c1cccc(-c2c(C)ccc3c2C(C)(C)c2cccnc2-3)[n+]1C
InChIInChI=1S/C22H23N2/c1-14-11-12-16-20(19(14)18-10-6-8-15(2)24(18)5)22(3,4)17-9-7-13-23-21(16)17/h6-13H,1-5H3/q+1/i2D3
InChIKeyMIEAWCNGWCMRSK-BMSJAHLVSA-N
XLogP4.50
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.50
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

8-(1,6-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylindeno[2,1-b]pyridine
CID 123506806
5,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-5-(trideuteriomethyl)indeno[1,2-b]pyridine;6-(1,5-dimethylpyridin-1-ium-2-yl)-5,5,7-trimethylindeno[1,2-b]pyridine;6-(1,6-dimethylpyridin-1-ium-2-yl)-5,5,7-trimethylindeno[1,2-b]pyridine;7'-methyl-8'-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine];5,5,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)indeno[1,2-b]pyridine
CID 158541667
8-(1,4-dimethylpyridin-1-ium-2-yl)-7,9,9-trimethylindeno[2,1-b]pyridine;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7,9,9-trimethylindeno[2,1-b]pyridine;7,9,9-trimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;7,9,9-trimethyl-8-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;7,9,9-trimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)indeno[2,1-b]pyridine
CID 162120149
5,6,9,9,20,20-hexamethyl-4,7,15-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 170363520
5,5,9-trimethylindeno[1,2-b]pyridine
CID 58050073
3,3,14,14-tetramethyl-15-oxa-8,17-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16(21),17,19-nonaene
CID 170363604
3,3,14,14-tetramethyl-8,22-diazahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
CID 170363337
3,3,14,14-tetramethyl-15-oxa-8-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,16,18,20-nonaene
CID 170363577
9,9,20,20-tetramethyl-6-propan-2-yl-15-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 170363221
1-methyl-2-(2,5,9,9-tetramethylfluoren-1-yl)pyridin-1-ium
CID 159863789
9,9,20,20-tetramethyl-5-propan-2-yl-15-aza-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 174147918
12,12,23,23-tetramethyl-6,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3(8),4,6,9,14,16(24),17(22),18,20-undecaene
CID 170363282

Frequently Asked Questions

What is the IUPAC name of 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine?
The IUPAC name of 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine (CID 123768429) is 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine.
What is the SMILES notation for 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine?
The canonical SMILES for 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine is [2H]C([2H])([2H])c1cccc(-c2c(C)ccc3c2C(C)(C)c2cccnc2-3)[n+]1C.
What is the InChIKey of 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine?
The InChIKey is MIEAWCNGWCMRSK-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H23N2/c1-14-11-12-16-20(19(14)18-10-6-8-15(2)24(18)5)22(3,4)17-9-7-13-23-21(16)17/h6-13H,1-5H3/q+1/i2D3.
What are the key properties of 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine?
5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine has a molecular weight of 318.46 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,7-trimethyl-6-[1-methyl-6-(trideuteriomethyl)pyridin-1-ium-2-yl]indeno[1,2-b]pyridine is sourced from PubChem (CID 123768429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).