8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline

C24H21N2O+ — CID 159101602

IUPAC8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ncc4ccccc4c23)cc1C
InChIInChI=1S/C24H21N2O/c1-14-9-10-19-22-18-8-6-5-7-17(18)12-25-24(22)27-23(19)21(14)20-11-15(2)16(3)13-26(20)4/h5-13H,1-4H3/q+1/i3D3
InChIKeyWLLRQKCLHLSTHR-HPRDVNIFSA-N
MW356.46 g/mol
LogP5.55
Rot. Bonds2

About 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline

8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 159101602) has the molecular formula C24H21N2O+ and a molecular weight of 356.46 g/mol. Its IUPAC name is 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
PubChem CID159101602
Molecular FormulaC24H21N2O+
Molecular Weight356.46 g/mol
Exact Mass356.18
IUPAC Name8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ncc4ccccc4c23)cc1C
InChIInChI=1S/C24H21N2O/c1-14-9-10-19-22-18-8-6-5-7-17(18)12-25-24(22)27-23(19)21(14)20-11-15(2)16(3)13-26(20)4/h5-13H,1-4H3/q+1/i3D3
InChIKeyWLLRQKCLHLSTHR-HPRDVNIFSA-N
XLogP5.55
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline with MolForge

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Related Compounds

9,11-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 140827762
8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 157180802
8-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140828108
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211
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
9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 140828053
8-[4-(cyclopentylmethyl)-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 140827619
[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
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157370919
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
2-(3,8-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-11-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
CID 158153748

Frequently Asked Questions

What is the IUPAC name of 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline (CID 159101602) is 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2ncc4ccccc4c23)cc1C.
What is the InChIKey of 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is WLLRQKCLHLSTHR-HPRDVNIFSA-N. The full InChI is InChI=1S/C24H21N2O/c1-14-9-10-19-22-18-8-6-5-7-17(18)12-25-24(22)27-23(19)21(14)20-11-15(2)16(3)13-26(20)4/h5-13H,1-4H3/q+1/i3D3.
What are the key properties of 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline?
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 356.46 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 159101602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).