2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C24H27N2O+ — CID 157370919

IUPAC2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)cc1C
InChIInChI=1S/C24H27N2O/c1-14-8-9-17-18-10-11-20(24(4,5)6)25-23(18)27-22(17)21(14)19-12-15(2)16(3)13-26(19)7/h8-13H,1-7H3/q+1/i3D3
InChIKeyOHBGAWDWUQTHQB-HPRDVNIFSA-N
MW362.51 g/mol
LogP5.70
Rot. Bonds2

About 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 157370919) has the molecular formula C24H27N2O+ and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID157370919
Molecular FormulaC24H27N2O+
Molecular Weight362.51 g/mol
Exact Mass362.23
IUPAC Name2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)cc1C
InChIInChI=1S/C24H27N2O/c1-14-8-9-17-18-10-11-20(24(4,5)6)25-23(18)27-22(17)21(14)19-12-15(2)16(3)13-26(19)7/h8-13H,1-7H3/q+1/i3D3
InChIKeyOHBGAWDWUQTHQB-HPRDVNIFSA-N
XLogP5.70
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-8-(1,4-dimethyl-5-propan-2-ylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 167357555
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
2-tert-butyl-7-methyl-8-[1-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 158083109
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157321770
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
2-tert-butyl-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2-(2-deuteriopropan-2-yl)-7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-(2,3,3,3-tetradeuterio-2-methylpropyl)-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-2-[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propyl]-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 157370915
7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823590
2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-7-methyl-8-[1-methyl-4-(4-propan-2-ylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 157252382
2,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(8-(1,4-dimethylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 161120295
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 176787806

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 157370919) is 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2nc(C(C)(C)C)ccc23)cc1C.
What is the InChIKey of 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is OHBGAWDWUQTHQB-HPRDVNIFSA-N. The full InChI is InChI=1S/C24H27N2O/c1-14-8-9-17-18-10-11-20(24(4,5)6)25-23(18)27-22(17)21(14)19-12-15(2)16(3)13-26(19)7/h8-13H,1-7H3/q+1/i3D3.
What are the key properties of 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 362.51 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 157370919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).