8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C27H31N2O+ — CID 169053786

IUPAC8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4CCC(C)(C)CC4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C27H31N2O/c1-17-6-8-21-22-9-7-18(2)28-26(22)30-25(21)24(17)23-16-20(12-15-29(23)5)19-10-13-27(3,4)14-11-19/h6-9,12,15-16,19H,10-11,13-14H2,1-5H3/q+1/i2D3
InChIKeyRXWBPJGHAJNVKE-BMSJAHLVSA-N
MW402.58 g/mol
LogP6.77
Rot. Bonds3

About 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 169053786) has the molecular formula C27H31N2O+ and a molecular weight of 402.58 g/mol. Its IUPAC name is 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID169053786
Molecular FormulaC27H31N2O+
Molecular Weight402.58 g/mol
Exact Mass402.26
IUPAC Name8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4CCC(C)(C)CC4)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C27H31N2O/c1-17-6-8-21-22-9-7-18(2)28-26(22)30-25(21)24(17)23-16-20(12-15-29(23)5)19-10-13-27(3,4)14-11-19/h6-9,12,15-16,19H,10-11,13-14H2,1-5H3/q+1/i2D3
InChIKeyRXWBPJGHAJNVKE-BMSJAHLVSA-N
XLogP6.77
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.77
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

7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
8-[4-(1-deuteriocyclopentyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157151150
2-(1-deuteriocyclohexyl)-7-methyl-8-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 164797804
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123785520
8-[5-(4-cyclopentylphenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123677171
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
2-cyclohexyl-7-methyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123206430
2-cyclohexyl-8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 123814403
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 166044129
5-(1-deuteriocyclohexyl)-17-(trideuteriomethyl)-20-oxa-18-aza-8-azoniapentacyclo[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 167377378

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 169053786) is 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C4CCC(C)(C)CC4)cc[n+]3C)c(C)ccc12.
What is the InChIKey of 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RXWBPJGHAJNVKE-BMSJAHLVSA-N. The full InChI is InChI=1S/C27H31N2O/c1-17-6-8-21-22-9-7-18(2)28-26(22)30-25(21)24(17)23-16-20(12-15-29(23)5)19-10-13-27(3,4)14-11-19/h6-9,12,15-16,19H,10-11,13-14H2,1-5H3/q+1/i2D3.
What are the key properties of 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 402.58 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 169053786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).