1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium

C22H28NO+ — CID 158807229

IUPAC1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2OC2(CCCCC2)C3)cc1C
InChIInChI=1S/C22H28NO/c1-15-8-9-18-13-22(10-6-5-7-11-22)24-21(18)20(15)19-12-16(2)17(3)14-23(19)4/h8-9,12,14H,5-7,10-11,13H2,1-4H3/q+1/i3D3
InChIKeyCZGNHYGBXYJLSU-HPRDVNIFSA-N
MW325.49 g/mol
LogP4.74
Rot. Bonds2

About 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium

1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 158807229) has the molecular formula C22H28NO+ and a molecular weight of 325.49 g/mol. Its IUPAC name is 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID158807229
Molecular FormulaC22H28NO+
Molecular Weight325.49 g/mol
Exact Mass325.24
IUPAC Name1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2OC2(CCCCC2)C3)cc1C
InChIInChI=1S/C22H28NO/c1-15-8-9-18-13-22(10-6-5-7-11-22)24-21(18)20(15)19-12-16(2)17(3)14-23(19)4/h8-9,12,14H,5-7,10-11,13H2,1-4H3/q+1/i3D3
InChIKeyCZGNHYGBXYJLSU-HPRDVNIFSA-N
XLogP4.74
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
CID 157351072
CID 140899476
CID 140899476
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
2-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338
1-methyl-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 155773454
6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]
CID 10560055
1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 169046519
1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 160748042
1,4,5-trimethyl-2-(1,1,4,4,9-pentamethyl-2,3-dihydronaphtho[1,2-b][1]benzofuran-10-yl)pyridin-1-ium
CID 176822804
1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
CID 158626019
4-(1-deuteriocyclohexyl)-2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methylpyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,7-dimethyl-9H-fluoren-1-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 158245259

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium (CID 158807229) is 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2OC2(CCCCC2)C3)cc1C.
What is the InChIKey of 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is CZGNHYGBXYJLSU-HPRDVNIFSA-N. The full InChI is InChI=1S/C22H28NO/c1-15-8-9-18-13-22(10-6-5-7-11-22)24-21(18)20(15)19-12-16(2)17(3)14-23(19)4/h8-9,12,14H,5-7,10-11,13H2,1-4H3/q+1/i3D3.
What are the key properties of 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium?
1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 325.49 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 158807229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).